2-amino-N-[(4-cyanophenyl)methyl]butanamide

C12H15N3O — CID 60918435

IUPAC2-amino-N-[(4-cyanophenyl)methyl]butanamide
SMILESCCC(N)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O/c1-2-11(14)12(16)15-8-10-5-3-9(7-13)4-6-10/h3-6,11H,2,8,14H2,1H3,(H,15,16)
InChIKeyOBDHVQVKATUUEZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.91
Rot. Bonds4

About 2-amino-N-[(4-cyanophenyl)methyl]butanamide

2-amino-N-[(4-cyanophenyl)methyl]butanamide (PubChem CID 60918435) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-amino-N-[(4-cyanophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-amino-N-[(4-cyanophenyl)methyl]butanamide
PubChem CID60918435
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-amino-N-[(4-cyanophenyl)methyl]butanamide
SMILESCCC(N)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O/c1-2-11(14)12(16)15-8-10-5-3-9(7-13)4-6-10/h3-6,11H,2,8,14H2,1H3,(H,15,16)
InChIKeyOBDHVQVKATUUEZ-UHFFFAOYSA-N
XLogP0.91
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
(2S)-2-amino-N-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
CID 82963489
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
(2S)-2-amino-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 79023254
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
(2S)-2-amino-N-(thiophen-3-ylmethyl)butanamide
CID 79023085
(2S)-2-amino-N-(furan-3-ylmethyl)butanamide
CID 104874097
N-[4-[[[(2S)-2-aminobutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 79023059
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]butanamide?
The IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]butanamide (CID 60918435) is 2-amino-N-[(4-cyanophenyl)methyl]butanamide.
What is the SMILES notation for 2-amino-N-[(4-cyanophenyl)methyl]butanamide?
The canonical SMILES for 2-amino-N-[(4-cyanophenyl)methyl]butanamide is CCC(N)C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 2-amino-N-[(4-cyanophenyl)methyl]butanamide?
The InChIKey is OBDHVQVKATUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-11(14)12(16)15-8-10-5-3-9(7-13)4-6-10/h3-6,11H,2,8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-[(4-cyanophenyl)methyl]butanamide?
2-amino-N-[(4-cyanophenyl)methyl]butanamide has a molecular weight of 217.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-cyanophenyl)methyl]butanamide is sourced from PubChem (CID 60918435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).