2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C15H26BrN3 — CID 103189362

IUPAC2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc([C@H](C)N)cc1Br)C(C)CN(C)C
InChIInChI=1S/C15H26BrN3/c1-6-19(11(2)10-18(4)5)15-8-7-13(12(3)17)9-14(15)16/h7-9,11-12H,6,10,17H2,1-5H3/t11?,12-/m0/s1
InChIKeyBGNPQRHOUVWUOM-KIYNQFGBSA-N
MW328.30 g/mol
LogP3.25
Rot. Bonds6

About 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103189362) has the molecular formula C15H26BrN3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103189362
Molecular FormulaC15H26BrN3
Molecular Weight328.30 g/mol
Exact Mass327.13
IUPAC Name2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc([C@H](C)N)cc1Br)C(C)CN(C)C
InChIInChI=1S/C15H26BrN3/c1-6-19(11(2)10-18(4)5)15-8-7-13(12(3)17)9-14(15)16/h7-9,11-12H,6,10,17H2,1-5H3/t11?,12-/m0/s1
InChIKeyBGNPQRHOUVWUOM-KIYNQFGBSA-N
XLogP3.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine with MolForge

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Related Compounds

4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994147
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
4-[(1S)-1-aminoethyl]-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79477246
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79476860
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
4-[(1R)-1-aminoethyl]-2-bromo-N-ethyl-N-phenylaniline
CID 55191001
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103189362) is 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ccc([C@H](C)N)cc1Br)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is BGNPQRHOUVWUOM-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H26BrN3/c1-6-19(11(2)10-18(4)5)15-8-7-13(12(3)17)9-14(15)16/h7-9,11-12H,6,10,17H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 328.30 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103189362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).