3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol

C17H27ClN2O — CID 102864703

IUPAC3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C2CCC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-13-14-7-8-17(16(18)12-14)20(10-4-11-21)15-5-3-6-15/h7-8,12,15,19,21H,2-6,9-11,13H2,1H3
InChIKeyJPIFABBJDOSDHH-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.58
Rot. Bonds9

About 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol

3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol (PubChem CID 102864703) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
PubChem CID102864703
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C2CCC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-13-14-7-8-17(16(18)12-14)20(10-4-11-21)15-5-3-6-15/h7-8,12,15,19,21H,2-6,9-11,13H2,1H3
InChIKeyJPIFABBJDOSDHH-UHFFFAOYSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864620
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 102864710
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
2-[2-chloro-N-cyclopentyl-4-(ethylaminomethyl)anilino]acetamide
CID 81144136
4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
CID 107081442
2-chloro-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 81149000
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481491
3-chloro-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 81145443
2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
CID 81144926
2-[N-cyclopropyl-4-fluoro-2-(propylaminomethyl)anilino]ethanol
CID 54994918

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol?
The IUPAC name of 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol (CID 102864703) is 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol is CCCNCc1ccc(N(CCCO)C2CCC2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol?
The InChIKey is JPIFABBJDOSDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-9-19-13-14-7-8-17(16(18)12-14)20(10-4-11-21)15-5-3-6-15/h7-8,12,15,19,21H,2-6,9-11,13H2,1H3.
What are the key properties of 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol?
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol has a molecular weight of 310.87 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol is sourced from PubChem (CID 102864703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).