(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

C32H38Br2N4 — CID 90001961

IUPAC(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/2C16H19BrN2/c2*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h2*3-9,11,15H,10,12H2,1-2H3/t2*15-/m00/s1
InChIKeyFECXXVGLDSSIGK-HJIBXMCBSA-N
MW638.49 g/mol
LogP7.86
Rot. Bonds10

About (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 90001961) has the molecular formula C32H38Br2N4 and a molecular weight of 638.49 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
PubChem CID90001961
Molecular FormulaC32H38Br2N4
Molecular Weight638.49 g/mol
Exact Mass636.15
IUPAC Name(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/2C16H19BrN2/c2*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h2*3-9,11,15H,10,12H2,1-2H3/t2*15-/m00/s1
InChIKeyFECXXVGLDSSIGK-HJIBXMCBSA-N
XLogP7.86
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CID 90001961) is (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The InChIKey is FECXXVGLDSSIGK-HJIBXMCBSA-N. The full InChI is InChI=1S/2C16H19BrN2/c2*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h2*3-9,11,15H,10,12H2,1-2H3/t2*15-/m00/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 638.49 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 90001961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).