N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine

C15H23ClN2O — CID 55082717

IUPACN-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C15H23ClN2O/c1-3-7-17-10-12-6-8-18(11-12)13-4-5-15(19-2)14(16)9-13/h4-5,9,12,17H,3,6-8,10-11H2,1-2H3
InChIKeyXWVQWTMRBFDLJI-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.17
Rot. Bonds6

About N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine

N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 55082717) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID55082717
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC NameN-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C15H23ClN2O/c1-3-7-17-10-12-6-8-18(11-12)13-4-5-15(19-2)14(16)9-13/h4-5,9,12,17H,3,6-8,10-11H2,1-2H3
InChIKeyXWVQWTMRBFDLJI-UHFFFAOYSA-N
XLogP3.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107613124
N-[[1-(3,5-dichlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513027
N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-amine
CID 60860962
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030
N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 65436366
N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081199
N-[[1-(2-chloro-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107636404
N-[[1-(3,5-difluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081336
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513094
N-[[1-(4-methoxy-3-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62512616
2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile
CID 117026085

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 55082717) is N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is XWVQWTMRBFDLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-3-7-17-10-12-6-8-18(11-12)13-4-5-15(19-2)14(16)9-13/h4-5,9,12,17H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 282.81 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 55082717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).