N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide

C12H17N3O — CID 174457340

IUPACN-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide
SMILES[H]/N=C(\CC(C)NC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c1-8(15-9(2)16)7-12(14)10-3-5-11(13)6-4-10/h3-6,8,14H,7,13H2,1-2H3,(H,15,16)/b14-12+
InChIKeyOOFFPALMKCQWLX-WYMLVPIESA-N
MW219.29 g/mol
LogP1.55
Rot. Bonds4

About N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide

N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide (PubChem CID 174457340) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide
PubChem CID174457340
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide
SMILES[H]/N=C(\CC(C)NC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c1-8(15-9(2)16)7-12(14)10-3-5-11(13)6-4-10/h3-6,8,14H,7,13H2,1-2H3,(H,15,16)/b14-12+
InChIKeyOOFFPALMKCQWLX-WYMLVPIESA-N
XLogP1.55
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-butan-2-ylbenzamide
CID 3503917
4-amino-N-[2-[(4-aminobenzoyl)amino]propyl]benzamide
CID 3100251
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
4-amino-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 54963307
(Z)-6-imino-6-phenyl-4-(propan-2-ylamino)hex-3-en-2-one
CID 10444787
4-amino-N-(3-ethylpentan-2-yl)benzamide
CID 55261321
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
(2S)-2-acetamido-2-(4-aminophenyl)acetic acid
CID 14037276
1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 142339502
4-amino-N-[2-(4-hydroxybutan-2-ylamino)-2-oxoethyl]benzamide
CID 83177077
4-aminobenzenecarboximidamide;ethane
CID 142339418

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide?
The IUPAC name of N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide (CID 174457340) is N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide.
What is the SMILES notation for N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide?
The canonical SMILES for N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide is [H]/N=C(\CC(C)NC(C)=O)c1ccc(N)cc1.
What is the InChIKey of N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide?
The InChIKey is OOFFPALMKCQWLX-WYMLVPIESA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(15-9(2)16)7-12(14)10-3-5-11(13)6-4-10/h3-6,8,14H,7,13H2,1-2H3,(H,15,16)/b14-12+.
What are the key properties of N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide?
N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide has a molecular weight of 219.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)-4-iminobutan-2-yl]acetamide is sourced from PubChem (CID 174457340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).