(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine

C14H14BrClN2 — CID 102978047

IUPAC(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1ccc(Br)c(Cl)c1)c1cccnc1
InChIInChI=1S/C14H14BrClN2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15)14(16)7-11/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1
InChIKeyOKPBSDCBRACRPW-JTQLQIEISA-N
MW325.64 g/mol
LogP4.35
Rot. Bonds4

About (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 102978047) has the molecular formula C14H14BrClN2 and a molecular weight of 325.64 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID102978047
Molecular FormulaC14H14BrClN2
Molecular Weight325.64 g/mol
Exact Mass324.00
IUPAC Name(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1ccc(Br)c(Cl)c1)c1cccnc1
InChIInChI=1S/C14H14BrClN2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15)14(16)7-11/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1
InChIKeyOKPBSDCBRACRPW-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

N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
(1R)-N-[[4-(difluoromethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 115524164
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 79032772
N-[(4-cyclopropylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 79979049
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951148
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
(1R)-N-[(4-bromo-3-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 114076601
(1R)-N-[(2-chloro-5-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102615860

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine (CID 102978047) is (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine is C[C@H](NCc1ccc(Br)c(Cl)c1)c1cccnc1.
What is the InChIKey of (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is OKPBSDCBRACRPW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14BrClN2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15)14(16)7-11/h2-7,9-10,18H,8H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine 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)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 102978047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).