bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate

C63H143BrN6O10 — CID 161234407

IUPACbromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate
SMILESCCBr.CCC(O)CC.CCC(O)CC(=O)O.CCCC.CCCCN.CCCCN(C)CC.CCCCN(C)CC(=O)O.CCCCN(C)CC(=O)OC(CC)CC.CCCCNCC.CCCCNCC(=O)OC(CC)CC
InChIInChI=1S/C12H25NO2.C11H23NO2.C7H15NO2.C7H17N.C6H15N.C5H10O3.C5H12O.C4H11N.C4H10.C2H5Br/c1-5-8-9-13(4)10-12(14)15-11(6-2)7-3;1-4-7-8-12-9-11(13)14-10(5-2)6-3;1-3-4-5-8(2)6-7(9)10;1-4-6-7-8(3)5-2;1-3-5-6-7-4-2;1-2-4(6)3-5(7)8;1-3-5(6)4-2;1-2-3-4-5;1-3-4-2;1-2-3/h11H,5-10H2,1-4H3;10,12H,4-9H2,1-3H3;3-6H2,1-2H3,(H,9,10);4-7H2,1-3H3;7H,3-6H2,1-2H3;4,6H,2-3H2,1H3,(H,7,8);5-6H,3-4H2,1-2H3;2-5H2,1H3;3-4H2,1-2H3;2H2,1H3
InChIKeyUZEIEUGLGTZHFE-UHFFFAOYSA-N
MW1224.77 g/mol
LogP13.85
Rot. Bonds37

About bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate

bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate (PubChem CID 161234407) has the molecular formula C63H143BrN6O10 and a molecular weight of 1224.77 g/mol. Its IUPAC name is bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate.

Molecular Properties

Compound Namebromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate
PubChem CID161234407
Molecular FormulaC63H143BrN6O10
Molecular Weight1224.77 g/mol
Exact Mass1223.00
IUPAC Namebromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate
SMILESCCBr.CCC(O)CC.CCC(O)CC(=O)O.CCCC.CCCCN.CCCCN(C)CC.CCCCN(C)CC(=O)O.CCCCN(C)CC(=O)OC(CC)CC.CCCCNCC.CCCCNCC(=O)OC(CC)CC
InChIInChI=1S/C12H25NO2.C11H23NO2.C7H15NO2.C7H17N.C6H15N.C5H10O3.C5H12O.C4H11N.C4H10.C2H5Br/c1-5-8-9-13(4)10-12(14)15-11(6-2)7-3;1-4-7-8-12-9-11(13)14-10(5-2)6-3;1-3-4-5-8(2)6-7(9)10;1-4-6-7-8(3)5-2;1-3-5-6-7-4-2;1-2-4(6)3-5(7)8;1-3-5(6)4-2;1-2-3-4-5;1-3-4-2;1-2-3/h11H,5-10H2,1-4H3;10,12H,4-9H2,1-3H3;3-6H2,1-2H3,(H,9,10);4-7H2,1-3H3;7H,3-6H2,1-2H3;4,6H,2-3H2,1H3,(H,7,8);5-6H,3-4H2,1-2H3;2-5H2,1H3;3-4H2,1-2H3;2H2,1H3
InChIKeyUZEIEUGLGTZHFE-UHFFFAOYSA-N
XLogP13.85
TPSA227.46 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.77
LogP ≤ 513.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate with MolForge

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Related Compounds

pentan-3-yl 2-(butylamino)acetate
CID 20703149
hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
CID 176847486
2-[methyl(propyl)amino]acetic acid;pentan-1-amine
CID 175371891
2-[4-aminobutyl(methyl)amino]acetic acid
CID 144844838
propan-2-yl 2-[3-aminopropyl(methyl)amino]acetate
CID 115319244
2-[4-aminobutyl(methyl)amino]acetic acid;azane
CID 172717710
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
butan-1-amine;N-butylbutan-1-amine;N,N-dibutylbutan-1-amine
CID 160890057
2-[hexyl(methyl)amino]acetic acid
CID 10197909
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
N'-butyl-N-ethyl-N'-methylpropane-1,3-diamine
CID 61386866
N,N'-diethyl-N'-methylbutane-1,4-diamine
CID 62418557

Frequently Asked Questions

What is the IUPAC name of bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate?
The IUPAC name of bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate (CID 161234407) is bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate.
What is the SMILES notation for bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate?
The canonical SMILES for bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate is CCBr.CCC(O)CC.CCC(O)CC(=O)O.CCCC.CCCCN.CCCCN(C)CC.CCCCN(C)CC(=O)O.CCCCN(C)CC(=O)OC(CC)CC.CCCCNCC.CCCCNCC(=O)OC(CC)CC.
What is the InChIKey of bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate?
The InChIKey is UZEIEUGLGTZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.C11H23NO2.C7H15NO2.C7H17N.C6H15N.C5H10O3.C5H12O.C4H11N.C4H10.C2H5Br/c1-5-8-9-13(4)10-12(14)15-11(6-2)7-3;1-4-7-8-12-9-11(13)14-10(5-2)6-3;1-3-4-5-8(2)6-7(9)10;1-4-6-7-8(3)5-2;1-3-5-6-7-4-2;1-2-4(6)3-5(7)8;1-3-5(6)4-2;1-2-3-4-5;1-3-4-2;1-2-3/h11H,5-10H2,1-4H3;10,12H,4-9H2,1-3H3;3-6H2,1-2H3,(H,9,10);4-7H2,1-3H3;7H,3-6H2,1-2H3;4,6H,2-3H2,1H3,(H,7,8);5-6H,3-4H2,1-2H3;2-5H2,1H3;3-4H2,1-2H3;2H2,1H3.
What are the key properties of bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate?
bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate has a molecular weight of 1224.77 g/mol, XLogP of 13.85, 37 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate is sourced from PubChem (CID 161234407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).