4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol

C16H19ClN2O — CID 111449772

IUPAC4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol
SMILESOCCCC(NCc1cccnc1Cl)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c17-16-14(8-4-10-18-16)12-19-15(9-5-11-20)13-6-2-1-3-7-13/h1-4,6-8,10,15,19-20H,5,9,11-12H2
InChIKeyGEXBGDXHCIXTDT-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.34
Rot. Bonds7

About 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol

4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol (PubChem CID 111449772) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol
PubChem CID111449772
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol
SMILESOCCCC(NCc1cccnc1Cl)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c17-16-14(8-4-10-18-16)12-19-15(9-5-11-20)13-6-2-1-3-7-13/h1-4,6-8,10,15,19-20H,5,9,11-12H2
InChIKeyGEXBGDXHCIXTDT-UHFFFAOYSA-N
XLogP3.34
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethylphenyl)methylamino]-4-phenylbutan-1-ol
CID 111449763
3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115644851
4-phenyl-4-(quinolin-2-ylmethylamino)butan-1-ol
CID 111467260
N-[(2-chloro-3-pyridinyl)methyl]propan-2-amine;hydrochloride
CID 115614136
N-[(2-chloro-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 115614185
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
CID 115644875
5-[[(4-hydroxy-1-phenylbutyl)amino]methyl]furan-2-carbonitrile
CID 111467263
4-[(5-methylfuran-2-yl)methylamino]-4-phenylbutan-1-ol
CID 111449854
5-(ethylamino)-5-phenylpentan-1-ol
CID 134172288
(3R)-3-[(2,3-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449890
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
N-[(3-methyl-2-pyridinyl)methyl]-1-phenylpentan-1-amine
CID 63305743

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol (CID 111449772) is 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol is OCCCC(NCc1cccnc1Cl)c1ccccc1.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol?
The InChIKey is GEXBGDXHCIXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-16-14(8-4-10-18-16)12-19-15(9-5-11-20)13-6-2-1-3-7-13/h1-4,6-8,10,15,19-20H,5,9,11-12H2.
What are the key properties of 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol?
4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol has a molecular weight of 290.79 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol is sourced from PubChem (CID 111449772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).