N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine

C17H27ClN2O — CID 81143389

IUPACN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCC(OCC)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-10-5-6-15(13-20)21-4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyRCQZKTIOHXRTBQ-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds7

About N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 81143389) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID81143389
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCC(OCC)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-10-5-6-15(13-20)21-4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyRCQZKTIOHXRTBQ-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
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

N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
N-[[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62125093
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]methanol
CID 81152025
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
N-[[3-(3-ethoxypiperidin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 105073711
N-[[4-(4-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62121726
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine (CID 81143389) is N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCC(OCC)C2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is RCQZKTIOHXRTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-9-19-12-14-7-8-17(16(18)11-14)20-10-5-6-15(13-20)21-4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81143389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).