1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine

C16H25ClN2O — CID 81148807

IUPAC1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
SMILESCCCOC1CCCN(c2ccc(CNC)cc2Cl)C1
InChIInChI=1S/C16H25ClN2O/c1-3-9-20-14-5-4-8-19(12-14)16-7-6-13(11-18-2)10-15(16)17/h6-7,10,14,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyVZVGRHJQIJGFNV-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine

1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine (PubChem CID 81148807) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
PubChem CID81148807
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
SMILESCCCOC1CCCN(c2ccc(CNC)cc2Cl)C1
InChIInChI=1S/C16H25ClN2O/c1-3-9-20-14-5-4-8-19(12-14)16-7-6-13(11-18-2)10-15(16)17/h6-7,10,14,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyVZVGRHJQIJGFNV-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.45
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

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-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
3-chloro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76984144
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 81149690
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
N-methyl-1-[6-(3-propoxypiperidin-1-yl)pyrazin-2-yl]methanamine
CID 66451853
4-methyl-2-(3-propoxypiperidin-1-yl)benzonitrile
CID 55056789
2-[2-chloro-6-(3-propoxypiperidin-1-yl)phenyl]ethanamine
CID 63787232
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine (CID 81148807) is 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine is CCCOC1CCCN(c2ccc(CNC)cc2Cl)C1.
What is the InChIKey of 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is VZVGRHJQIJGFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-9-20-14-5-4-8-19(12-14)16-7-6-13(11-18-2)10-15(16)17/h6-7,10,14,18H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 296.84 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81148807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).