1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine

C40H69Br2Cl2N5O7 — CID 158855270

IUPAC1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC(N)c1cncc(Br)c1.CCCC(NC(=O)OC(C)(C)C)c1cncc(Br)c1.CCN(CC)CC.ClCCl
InChIInChI=1S/C14H21BrN2O2.C10H18O5.C9H13BrN2.C6H15N.CH2Cl2/c1-5-6-12(10-7-11(15)9-16-8-10)17-13(18)19-14(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-9(11)7-4-8(10)6-12-5-7;1-4-7(5-2)6-3;2-1-3/h7-9,12H,5-6H2,1-4H3,(H,17,18);1-6H3;4-6,9H,2-3,11H2,1H3;4-6H2,1-3H3;1H2
InChIKeyIZYUZQNJOPEBEV-UHFFFAOYSA-N
MW962.73 g/mol
LogP12.50
Rot. Bonds10

About 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine

1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine (PubChem CID 158855270) has the molecular formula C40H69Br2Cl2N5O7 and a molecular weight of 962.73 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine
PubChem CID158855270
Molecular FormulaC40H69Br2Cl2N5O7
Molecular Weight962.73 g/mol
Exact Mass959.29
IUPAC Name1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC(N)c1cncc(Br)c1.CCCC(NC(=O)OC(C)(C)C)c1cncc(Br)c1.CCN(CC)CC.ClCCl
InChIInChI=1S/C14H21BrN2O2.C10H18O5.C9H13BrN2.C6H15N.CH2Cl2/c1-5-6-12(10-7-11(15)9-16-8-10)17-13(18)19-14(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-9(11)7-4-8(10)6-12-5-7;1-4-7(5-2)6-3;2-1-3/h7-9,12H,5-6H2,1-4H3,(H,17,18);1-6H3;4-6,9H,2-3,11H2,1H3;4-6H2,1-3H3;1H2
InChIKeyIZYUZQNJOPEBEV-UHFFFAOYSA-N
XLogP12.50
TPSA155.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.73
LogP ≤ 512.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-3-pyridinyl)butylhydrazine
CID 105251041
(2R,3R)-3-(5-bromo-3-pyridinyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125457446
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
tert-butyl N-[(1S)-1-(5-amino-3-pyridinyl)-3,3-difluoropropyl]carbamate
CID 172594101
4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
CID 84709705
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
1-(5-bromo-3-pyridinyl)propan-1-amine
CID 67392752
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
(1S)-1-(5-bromo-3-pyridinyl)propan-1-amine;hydrochloride
CID 171218179
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
CID 10785112
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
tert-butyl N-[1-(5-propan-2-ylfuran-2-yl)butyl]carbamate
CID 11492885

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine (CID 158855270) is 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCC(N)c1cncc(Br)c1.CCCC(NC(=O)OC(C)(C)C)c1cncc(Br)c1.CCN(CC)CC.ClCCl.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine?
The InChIKey is IZYUZQNJOPEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2.C10H18O5.C9H13BrN2.C6H15N.CH2Cl2/c1-5-6-12(10-7-11(15)9-16-8-10)17-13(18)19-14(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-9(11)7-4-8(10)6-12-5-7;1-4-7(5-2)6-3;2-1-3/h7-9,12H,5-6H2,1-4H3,(H,17,18);1-6H3;4-6,9H,2-3,11H2,1H3;4-6H2,1-3H3;1H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine?
1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine has a molecular weight of 962.73 g/mol, XLogP of 12.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)butan-1-amine;tert-butyl N-[1-(5-bromo-3-pyridinyl)butyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;N,N-diethylethanamine is sourced from PubChem (CID 158855270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).