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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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).