N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide

C16H26N2O — CID 63832849

IUPACN-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
SMILESCC(NC(=O)CC(C)C(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H26N2O/c1-11(16(3,4)5)9-15(19)18-12(2)13-7-6-8-14(17)10-13/h6-8,10-12H,9,17H2,1-5H3,(H,18,19)
InChIKeyOYPMAXQNKWQIIC-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.52
Rot. Bonds4

About N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide

N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide (PubChem CID 63832849) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
PubChem CID63832849
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
SMILESCC(NC(=O)CC(C)C(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H26N2O/c1-11(16(3,4)5)9-15(19)18-12(2)13-7-6-8-14(17)10-13/h6-8,10-12H,9,17H2,1-5H3,(H,18,19)
InChIKeyOYPMAXQNKWQIIC-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-2-(3-chlorophenyl)acetamide
CID 62504759
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
CID 106591730
N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309035
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
N-[1-(3-aminophenyl)ethyl]thiadiazole-4-carboxamide
CID 65214697
3-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 60837485
N-[1-(3-aminophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 43297617
N-[1-(3-aminophenyl)ethyl]-2-(1-methoxycyclobutyl)acetamide
CID 103555377
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
N-[1-(3-aminophenyl)ethyl]-4-propan-2-ylbenzamide
CID 43297646
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
N-[1-(3-aminophenyl)ethyl]-3-bromobenzamide
CID 43297641

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide (CID 63832849) is N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide is CC(NC(=O)CC(C)C(C)(C)C)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide?
The InChIKey is OYPMAXQNKWQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-11(16(3,4)5)9-15(19)18-12(2)13-7-6-8-14(17)10-13/h6-8,10-12H,9,17H2,1-5H3,(H,18,19).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide?
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide has a molecular weight of 262.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).