3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

C17H27ClN2O — CID 114850672

IUPAC3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCCCNCc1cc(Cl)ccc1N1CCCC1CCCO
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-13-14-12-15(18)7-8-17(14)20-10-3-5-16(20)6-4-11-21/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3
InChIKeyABWSHVBHSAIBNX-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.58
Rot. Bonds8

About 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 114850672) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID114850672
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCCCNCc1cc(Cl)ccc1N1CCCC1CCCO
InChIInChI=1S/C17H27ClN2O/c1-2-9-19-13-14-12-15(18)7-8-17(14)20-10-3-5-16(20)6-4-11-21/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3
InChIKeyABWSHVBHSAIBNX-UHFFFAOYSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.58
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

[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782620
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
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-(2-ethylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114848665
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114847259
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114852999
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (CID 114850672) is 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is CCCNCc1cc(Cl)ccc1N1CCCC1CCCO.
What is the InChIKey of 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is ABWSHVBHSAIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-9-19-13-14-12-15(18)7-8-17(14)20-10-3-5-16(20)6-4-11-21/h7-8,12,16,19,21H,2-6,9-11,13H2,1H3.
What are the key properties of 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 310.87 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 114850672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).