1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide

C15H19N3O — CID 112558350

IUPAC1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide
SMILESCCC(CC#N)NC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H19N3O/c1-2-13(7-10-16)18-14(19)15(8-9-15)11-3-5-12(17)6-4-11/h3-6,13H,2,7-9,17H2,1H3,(H,18,19)
InChIKeyLBKNIBGRNJBEDW-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.11
Rot. Bonds5

About 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide

1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide (PubChem CID 112558350) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide
PubChem CID112558350
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide
SMILESCCC(CC#N)NC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H19N3O/c1-2-13(7-10-16)18-14(19)15(8-9-15)11-3-5-12(17)6-4-11/h3-6,13H,2,7-9,17H2,1H3,(H,18,19)
InChIKeyLBKNIBGRNJBEDW-UHFFFAOYSA-N
XLogP2.11
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-N-(3-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 112558324
1-(4-aminophenyl)-N-(1-methoxypentan-2-yl)cyclopropane-1-carboxamide
CID 115913721
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 103930588
1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)cyclopropane-1-carboxamide
CID 43390346
1-(4-aminophenyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 103109008
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
CID 115913879
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
(2R)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930596
1-(4-bromophenyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 46561555
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930585
1-[1-(4-aminophenyl)cyclopropyl]-2-ethylbutan-1-one
CID 116611814
1-(4-aminophenyl)-N-(1,1-dimethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 115913719

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide (CID 112558350) is 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide is CCC(CC#N)NC(=O)C1(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is LBKNIBGRNJBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-2-13(7-10-16)18-14(19)15(8-9-15)11-3-5-12(17)6-4-11/h3-6,13H,2,7-9,17H2,1H3,(H,18,19).
What are the key properties of 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide?
1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 112558350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).