1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol

C17H27ClN2O — CID 106836689

IUPAC1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
SMILESCCCNCc1ccc(N2CCC(C(C)O)CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-8-19-12-14-4-5-17(16(18)11-14)20-9-6-15(7-10-20)13(2)21/h4-5,11,13,15,19,21H,3,6-10,12H2,1-2H3
InChIKeyHAGNDMXMYFFNQN-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.44
Rot. Bonds6

About 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol

1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol (PubChem CID 106836689) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
PubChem CID106836689
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
SMILESCCCNCc1ccc(N2CCC(C(C)O)CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-8-19-12-14-4-5-17(16(18)11-14)20-9-6-15(7-10-20)13(2)21/h4-5,11,13,15,19,21H,3,6-10,12H2,1-2H3
InChIKeyHAGNDMXMYFFNQN-UHFFFAOYSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.44
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

1-[1-[2-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836661
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
1-[1-(4-amino-2-chlorophenyl)piperidin-4-yl]ethanol
CID 106835281
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
CID 103356931
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
CID 82753054
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol (CID 106836689) is 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol is CCCNCc1ccc(N2CCC(C(C)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol?
The InChIKey is HAGNDMXMYFFNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-8-19-12-14-4-5-17(16(18)11-14)20-9-6-15(7-10-20)13(2)21/h4-5,11,13,15,19,21H,3,6-10,12H2,1-2H3.
What are the key properties of 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol?
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol has a molecular weight of 310.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 106836689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).