(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine

C14H14BrClN2 — CID 81359257

IUPAC(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESC[C@H](NCc1ccncc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrClN2/c1-10(11-2-4-13(15)5-3-11)18-8-12-6-7-17-9-14(12)16/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1
InChIKeyKQRMYQAMTYNJSA-JTQLQIEISA-N
MW325.64 g/mol
LogP4.35
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine (PubChem CID 81359257) has the molecular formula C14H14BrClN2 and a molecular weight of 325.64 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
PubChem CID81359257
Molecular FormulaC14H14BrClN2
Molecular Weight325.64 g/mol
Exact Mass324.00
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESC[C@H](NCc1ccncc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrClN2/c1-10(11-2-4-13(15)5-3-11)18-8-12-6-7-17-9-14(12)16/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1
InChIKeyKQRMYQAMTYNJSA-JTQLQIEISA-N
XLogP4.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(3-chloro-4-pyridinyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355702
N-[(3-methyl-4-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114699302
(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024
(1S)-1-(4-bromophenyl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 81354018
(1R)-N-[(2-chloro-4-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 106862995
(1S)-1-(4-bromophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 81355291
(1R)-1-(4-bromophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81359642
2-N-[(3-chloro-4-pyridinyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82937773
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
N-[(3-chloro-4-pyridinyl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79241523
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-1-cyclopentylethanamine
CID 81394526

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine (CID 81359257) is (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine is C[C@H](NCc1ccncc1Cl)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The InChIKey is KQRMYQAMTYNJSA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14BrClN2/c1-10(11-2-4-13(15)5-3-11)18-8-12-6-7-17-9-14(12)16/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine has a molecular weight of 325.64 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 81359257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).