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

C15H23ClN2O — CID 103356931

IUPAC1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
SMILESCCCNCc1ccc(N2CCC(C)(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-3-7-17-10-12-4-5-14(13(16)9-12)18-8-6-15(2,19)11-18/h4-5,9,17,19H,3,6-8,10-11H2,1-2H3
InChIKeyDIYQYOGHCVLVRG-UHFFFAOYSA-N
MW282.82 g/mol
LogP2.80
Rot. Bonds5

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

1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103356931) has the molecular formula C15H23ClN2O and a molecular weight of 282.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
PubChem CID103356931
Molecular FormulaC15H23ClN2O
Molecular Weight282.82 g/mol
Exact Mass282.15
IUPAC Name1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
SMILESCCCNCc1ccc(N2CCC(C)(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-3-7-17-10-12-4-5-14(13(16)9-12)18-8-6-15(2,19)11-18/h4-5,9,17,19H,3,6-8,10-11H2,1-2H3
InChIKeyDIYQYOGHCVLVRG-UHFFFAOYSA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
3-methyl-1-[2-(propylaminomethyl)phenyl]pyrrolidin-3-ol
CID 103356921
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81150118
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
CID 82753054
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
CID 107405494

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol (CID 103356931) is 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol is CCCNCc1ccc(N2CCC(C)(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is DIYQYOGHCVLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-3-7-17-10-12-4-5-14(13(16)9-12)18-8-6-15(2,19)11-18/h4-5,9,17,19H,3,6-8,10-11H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol?
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 282.82 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103356931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).