[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride

C13H13BrCl2N2OS — CID 129079381

IUPAC[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
SMILESCl.NCc1c(Br)ccc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C13H12BrClN2OS.ClH/c14-10-3-4-11(15)12(9(10)6-16)19-13-8(7-18)2-1-5-17-13;/h1-5,18H,6-7,16H2;1H
InChIKeyMXZSZSJRJHJOBK-UHFFFAOYSA-N
MW396.14 g/mol
LogP4.02
Rot. Bonds4

About [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride

[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride (PubChem CID 129079381) has the molecular formula C13H13BrCl2N2OS and a molecular weight of 396.14 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
PubChem CID129079381
Molecular FormulaC13H13BrCl2N2OS
Molecular Weight396.14 g/mol
Exact Mass393.93
IUPAC Name[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
SMILESCl.NCc1c(Br)ccc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C13H12BrClN2OS.ClH/c14-10-3-4-11(15)12(9(10)6-16)19-13-8(7-18)2-1-5-17-13;/h1-5,18H,6-7,16H2;1H
InChIKeyMXZSZSJRJHJOBK-UHFFFAOYSA-N
XLogP4.02
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(aminomethyl)-6-chloro-3-phenylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079624
[2-[2-(aminomethyl)-6-chloro-3-pyridin-4-ylphenyl]sulfanyl-3-pyridinyl]methanol
CID 129078938
[2-[2-(aminomethyl)-6-chloro-3-pyridin-3-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 130298348
[2-[2-(aminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079067
[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079156
[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079099
[2-[2-(aminomethyl)-6-chloro-4-imidazol-1-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129078923
[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129078853
[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079454
N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride
CID 178118434
2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride
CID 175602630
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-6-morpholin-4-ylphenyl]methyl]carbamate
CID 129079152

Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The IUPAC name of [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride (CID 129079381) is [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The canonical SMILES for [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride is Cl.NCc1c(Br)ccc(Cl)c1Sc1ncccc1CO.
What is the InChIKey of [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
The InChIKey is MXZSZSJRJHJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2OS.ClH/c14-10-3-4-11(15)12(9(10)6-16)19-13-8(7-18)2-1-5-17-13;/h1-5,18H,6-7,16H2;1H.
What are the key properties of [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride?
[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride has a molecular weight of 396.14 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 129079381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).