N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine

C16H25ClN2O — CID 62512560

IUPACN-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCOc1cc(Cl)c(C)cc1N1CCC(CNC(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-11(2)18-9-13-5-6-19(10-13)15-7-12(3)14(17)8-16(15)20-4/h7-8,11,13,18H,5-6,9-10H2,1-4H3
InChIKeyAULUBJJGDLVVTA-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.48
Rot. Bonds5

About N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine

N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 62512560) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID62512560
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCOc1cc(Cl)c(C)cc1N1CCC(CNC(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-11(2)18-9-13-5-6-19(10-13)15-7-12(3)14(17)8-16(15)20-4/h7-8,11,13,18H,5-6,9-10H2,1-4H3
InChIKeyAULUBJJGDLVVTA-UHFFFAOYSA-N
XLogP3.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chloro-2,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62513534
N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511727
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511752
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081581
1-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 60861458
3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
CID 64944553
N-[[1-(2,5-dichloro-4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 104727346
[1-(4-chloro-2-methoxy-5-methylphenyl)aziridin-2-yl]methanamine
CID 117010135
N-[[1-(2-ethylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513878
N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 141399761
1-(4-chloro-2-methoxy-5-methylphenyl)piperidin-4-one
CID 24692834
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 62512560) is N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine is COc1cc(Cl)c(C)cc1N1CCC(CNC(C)C)C1.
What is the InChIKey of N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is AULUBJJGDLVVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-11(2)18-9-13-5-6-19(10-13)15-7-12(3)14(17)8-16(15)20-4/h7-8,11,13,18H,5-6,9-10H2,1-4H3.
What are the key properties of N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 296.84 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62512560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).