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

C17H25ClN2O — CID 81143390

IUPACN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
SMILESCCOC1CCCN(c2ccc(CNC3CC3)cc2Cl)C1
InChIInChI=1S/C17H25ClN2O/c1-2-21-15-4-3-9-20(12-15)17-8-5-13(10-16(17)18)11-19-14-6-7-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3
InChIKeyIGXXCMIJBYJDLT-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.60
Rot. Bonds6

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

N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 81143390) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID81143390
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
SMILESCCOC1CCCN(c2ccc(CNC3CC3)cc2Cl)C1
InChIInChI=1S/C17H25ClN2O/c1-2-21-15-4-3-9-20(12-15)17-8-5-13(10-16(17)18)11-19-14-6-7-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3
InChIKeyIGXXCMIJBYJDLT-UHFFFAOYSA-N
XLogP3.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
N-[[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 62125093
[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]methanol
CID 81152025
N-[[3-(3-ethoxypiperidin-1-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 106532790
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565
N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81146013
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methanamine
CID 55135292
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81150118

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine (CID 81143390) is N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine is CCOC1CCCN(c2ccc(CNC3CC3)cc2Cl)C1.
What is the InChIKey of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is IGXXCMIJBYJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-2-21-15-4-3-9-20(12-15)17-8-5-13(10-16(17)18)11-19-14-6-7-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3.
What are the key properties of N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 308.85 g/mol, XLogP of 3.60, 6 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]cyclopropanamine is sourced from PubChem (CID 81143390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).