3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol

C15H17ClN2O — CID 111859985

IUPAC3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol
SMILESOCCCN(Cc1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C15H17ClN2O/c16-15-8-7-13(11-17-15)12-18(9-4-10-19)14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2
InChIKeyIRGAWHJOQFMIJY-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.12
Rot. Bonds6

About 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol

3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol (PubChem CID 111859985) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol
PubChem CID111859985
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol
SMILESOCCCN(Cc1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C15H17ClN2O/c16-15-8-7-13(11-17-15)12-18(9-4-10-19)14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2
InChIKeyIRGAWHJOQFMIJY-UHFFFAOYSA-N
XLogP3.12
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
3-[N-[(2-chlorophenyl)methyl]anilino]propan-1-ol;hydrochloride
CID 21414515
2-[N-(pyrimidin-5-ylmethyl)anilino]ethanol
CID 99835017
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
3-(N-propylanilino)propan-1-ol
CID 101291000
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
2-[N-[(1-methylpyrazol-4-yl)methyl]anilino]ethanol
CID 110881469
3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol
CID 54252664
N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 79764087
2-benzyl-4-[benzyl(3-hydroxypropyl)amino]-5-chloropyridazin-3-one
CID 67917856
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol?
The IUPAC name of 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol (CID 111859985) is 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol?
The canonical SMILES for 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol is OCCCN(Cc1ccc(Cl)nc1)c1ccccc1.
What is the InChIKey of 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol?
The InChIKey is IRGAWHJOQFMIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-15-8-7-13(11-17-15)12-18(9-4-10-19)14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2.
What are the key properties of 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol?
3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol has a molecular weight of 276.77 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(6-chloro-3-pyridinyl)methyl]anilino]propan-1-ol is sourced from PubChem (CID 111859985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).