1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide

C16H22ClN3O — CID 119872997

IUPAC1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)C2(N)CC2)C1
InChIInChI=1S/C16H22ClN3O/c1-11-2-3-13(17)8-14(11)20-7-4-12(10-20)9-19-15(21)16(18)5-6-16/h2-3,8,12H,4-7,9-10,18H2,1H3,(H,19,21)
InChIKeyANBYDDAYCZVTDN-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.08
Rot. Bonds4

About 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide

1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 119872997) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
PubChem CID119872997
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)C2(N)CC2)C1
InChIInChI=1S/C16H22ClN3O/c1-11-2-3-13(17)8-14(11)20-7-4-12(10-20)9-19-15(21)16(18)5-6-16/h2-3,8,12H,4-7,9-10,18H2,1H3,(H,19,21)
InChIKeyANBYDDAYCZVTDN-UHFFFAOYSA-N
XLogP2.08
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide (CID 119872997) is 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide is Cc1ccc(Cl)cc1N1CCC(CNC(=O)C2(N)CC2)C1.
What is the InChIKey of 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is ANBYDDAYCZVTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-2-3-13(17)8-14(11)20-7-4-12(10-20)9-19-15(21)16(18)5-6-16/h2-3,8,12H,4-7,9-10,18H2,1H3,(H,19,21).
What are the key properties of 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 307.82 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 119872997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).