[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol

C16H25ClN2O — CID 102782620

IUPAC[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCCCNCc1cc(Cl)ccc1N1CCC(C)C1CO
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-10-13-9-14(17)4-5-15(13)19-8-6-12(2)16(19)11-20/h4-5,9,12,16,18,20H,3,6-8,10-11H2,1-2H3
InChIKeyFETGVVFOWSTWET-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.05
Rot. Bonds6

About [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol

[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102782620) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
PubChem CID102782620
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCCCNCc1cc(Cl)ccc1N1CCC(C)C1CO
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-10-13-9-14(17)4-5-15(13)19-8-6-12(2)16(19)11-20/h4-5,9,12,16,18,20H,3,6-8,10-11H2,1-2H3
InChIKeyFETGVVFOWSTWET-UHFFFAOYSA-N
XLogP3.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114852999
N-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114851923
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
[1-[2-(hydroxymethyl)-4-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 114054518

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol (CID 102782620) is [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol is CCCNCc1cc(Cl)ccc1N1CCC(C)C1CO.
What is the InChIKey of [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is FETGVVFOWSTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-7-18-10-13-9-14(17)4-5-15(13)19-8-6-12(2)16(19)11-20/h4-5,9,12,16,18,20H,3,6-8,10-11H2,1-2H3.
What are the key properties of [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol?
[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 296.84 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102782620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).