2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol

C17H21ClN2O — CID 131938141

IUPAC2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol
SMILESCC(C)CC(NCc1cccc(O)c1Cl)c1cccnc1
InChIInChI=1S/C17H21ClN2O/c1-12(2)9-15(13-6-4-8-19-10-13)20-11-14-5-3-7-16(21)17(14)18/h3-8,10,12,15,20-21H,9,11H2,1-2H3
InChIKeyHWIKESGCVJOQAT-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.32
Rot. Bonds6

About 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol

2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol (PubChem CID 131938141) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol
PubChem CID131938141
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol
SMILESCC(C)CC(NCc1cccc(O)c1Cl)c1cccnc1
InChIInChI=1S/C17H21ClN2O/c1-12(2)9-15(13-6-4-8-19-10-13)20-11-14-5-3-7-16(21)17(14)18/h3-8,10,12,15,20-21H,9,11H2,1-2H3
InChIKeyHWIKESGCVJOQAT-UHFFFAOYSA-N
XLogP4.32
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[(2,6-dimethylheptan-4-ylamino)methyl]phenol
CID 154877800
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
3-methyl-N-[(3-methyl-4-pyridinyl)methyl]-1-phenylbutan-1-amine
CID 114698805
2-methyl-6-[(1-pyridin-3-ylethylamino)methyl]phenol
CID 112553988
2-methoxy-6-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28655237
4-methyl-N-(1-pyridin-3-ylethyl)pentan-2-amine
CID 43203538
2-(3-methoxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)acetamide
CID 118774275
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
3-methyl-1-phenyl-N-(2-pyridin-3-ylethyl)butan-1-amine
CID 60896076
4-(3-hydroxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)piperidine-1-carboxamide
CID 122557396
N-(2-methylpropyl)-1-pyridin-3-ylethane-1,2-diamine
CID 65383709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol?
The IUPAC name of 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol (CID 131938141) is 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol is CC(C)CC(NCc1cccc(O)c1Cl)c1cccnc1.
What is the InChIKey of 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol?
The InChIKey is HWIKESGCVJOQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12(2)9-15(13-6-4-8-19-10-13)20-11-14-5-3-7-16(21)17(14)18/h3-8,10,12,15,20-21H,9,11H2,1-2H3.
What are the key properties of 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol?
2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol has a molecular weight of 304.82 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(3-methyl-1-pyridin-3-ylbutyl)amino]methyl]phenol is sourced from PubChem (CID 131938141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).