1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine

C15H21Cl2NO — CID 81152608

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
SMILESCCCOC1CCCN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C15H21Cl2NO/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-16)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3
InChIKeyJNCLYNUVGNKODA-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.47
Rot. Bonds5

About 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine

1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine (PubChem CID 81152608) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
PubChem CID81152608
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
SMILESCCCOC1CCCN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C15H21Cl2NO/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-16)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3
InChIKeyJNCLYNUVGNKODA-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]methanol
CID 81152025
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
3-chloro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76984144
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
5-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 54985623
2-[2-chloro-6-(3-propoxypiperidin-1-yl)phenyl]ethanamine
CID 63787232
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 81152506
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine
CID 114220020
1-[3-bromo-4-(3-propoxypiperidin-1-yl)phenyl]ethanol
CID 62910076

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine (CID 81152608) is 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine is CCCOC1CCCN(c2ccc(CCl)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine?
The InChIKey is JNCLYNUVGNKODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-16)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine?
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine has a molecular weight of 302.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine is sourced from PubChem (CID 81152608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).