1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol

C16H19ClN2O — CID 110924047

IUPAC1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1cccnc1Cl)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c1-2-15(20)12-19(14-8-4-3-5-9-14)11-13-7-6-10-18-16(13)17/h3-10,15,20H,2,11-12H2,1H3
InChIKeyIACPMFMFOOHJME-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.51
Rot. Bonds6

About 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol

1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol (PubChem CID 110924047) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol.

Molecular Properties

Compound Name1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol
PubChem CID110924047
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol
SMILESCCC(O)CN(Cc1cccnc1Cl)c1ccccc1
InChIInChI=1S/C16H19ClN2O/c1-2-15(20)12-19(14-8-4-3-5-9-14)11-13-7-6-10-18-16(13)17/h3-10,15,20H,2,11-12H2,1H3
InChIKeyIACPMFMFOOHJME-UHFFFAOYSA-N
XLogP3.51
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.51
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

Bimoclomol
CID 9576891
1-[(6-Chloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 1473522
(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 52937233
Propanamide, N-(2-chlorophenyl)-2,2-dimethyl-N-(3-pyridinylmethyl)-
CID 175698
Pyridinium, 4-(2-(4-(ethyl(phenylmethyl)amino)phenyl)ethenyl)-1-(2-hydroxyethyl)-, chloride (1:1)
CID 166495
2-[2-(4-Chlorophenyl)ethyl-propylamino]-1-pyridin-4-ylethanol;hydrobromide
CID 45263753
3-Pyridinecarboximidoyl chloride, N-((2S)-2-hydroxy-3-(1-piperidinyl)propoxy)-
CID 76970319
1-[(4-Chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-ol
CID 56672229
2-[4-[[(4-Chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-ol
CID 56672505
3-[4-[[(4-Chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]pentan-2-ol
CID 56672519
1-Piperazineethanol, 4-(m-chlorophenyl)-alpha-(3-pyridyl)-
CID 3044995
1-Piperazineethanol, 4-(p-chlorophenyl)-alpha-(3-pyridyl)-
CID 3044996

Frequently Asked Questions

What is the IUPAC name of 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol?
The IUPAC name of 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol (CID 110924047) is 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol.
What is the SMILES notation for 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol?
The canonical SMILES for 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol is CCC(O)CN(Cc1cccnc1Cl)c1ccccc1.
What is the InChIKey of 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol?
The InChIKey is IACPMFMFOOHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-2-15(20)12-19(14-8-4-3-5-9-14)11-13-7-6-10-18-16(13)17/h3-10,15,20H,2,11-12H2,1H3.
What are the key properties of 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol?
1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol has a molecular weight of 290.79 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol is sourced from PubChem (CID 110924047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).