1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine

C16H21ClN4O — CID 119110656

IUPAC1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Cl)cc1N1CCC(NCc2cncn2C)C1
InChIInChI=1S/C16H21ClN4O/c1-20-11-18-8-14(20)9-19-13-5-6-21(10-13)15-7-12(17)3-4-16(15)22-2/h3-4,7-8,11,13,19H,5-6,9-10H2,1-2H3
InChIKeyKJCZYHNSKMGULZ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.45
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine

1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 119110656) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID119110656
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Cl)cc1N1CCC(NCc2cncn2C)C1
InChIInChI=1S/C16H21ClN4O/c1-20-11-18-8-14(20)9-19-13-5-6-21(10-13)15-7-12(17)3-4-16(15)22-2/h3-4,7-8,11,13,19H,5-6,9-10H2,1-2H3
InChIKeyKJCZYHNSKMGULZ-UHFFFAOYSA-N
XLogP2.45
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine (CID 119110656) is 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine is COc1ccc(Cl)cc1N1CCC(NCc2cncn2C)C1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is KJCZYHNSKMGULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-20-11-18-8-14(20)9-19-13-5-6-21(10-13)15-7-12(17)3-4-16(15)22-2/h3-4,7-8,11,13,19H,5-6,9-10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine?
1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 320.82 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 119110656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).