2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide

C16H26N2O — CID 106591730

IUPAC2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
SMILESCC(C(=O)NCC(C)C(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H26N2O/c1-11(16(3,4)5)10-18-15(19)12(2)13-7-6-8-14(17)9-13/h6-9,11-12H,10,17H2,1-5H3,(H,18,19)
InChIKeyGYGASVCHKGVDOT-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.17
Rot. Bonds4

About 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide

2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide (PubChem CID 106591730) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
PubChem CID106591730
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
SMILESCC(C(=O)NCC(C)C(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H26N2O/c1-11(16(3,4)5)10-18-15(19)12(2)13-7-6-8-14(17)9-13/h6-9,11-12H,10,17H2,1-5H3,(H,18,19)
InChIKeyGYGASVCHKGVDOT-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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

2-(3-aminophenyl)-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 106591920
2-(3-aminophenyl)-N-(3,3-dimethylbutyl)propanamide
CID 106591847
2-(3-aminophenyl)-N-(2-phenylpropyl)propanamide
CID 106591039
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
2-(3-aminophenyl)-N-(2-cyclopropylpropyl)propanamide
CID 106591805
2-(3-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 106591538
2-(3-aminophenyl)-N-(4-methylpentyl)propanamide
CID 106591173
2-(3-aminophenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 106591406
2-(3-aminophenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 106591189
2-(3-aminophenyl)-N-[(2-bromophenyl)methyl]propanamide
CID 106591203
2-(3-aminophenyl)-N-(3-cyclopentylpropyl)propanamide
CID 106006314
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
CID 63832849

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide?
The IUPAC name of 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide (CID 106591730) is 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide?
The canonical SMILES for 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide is CC(C(=O)NCC(C)C(C)(C)C)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide?
The InChIKey is GYGASVCHKGVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-11(16(3,4)5)10-18-15(19)12(2)13-7-6-8-14(17)9-13/h6-9,11-12H,10,17H2,1-5H3,(H,18,19).
What are the key properties of 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide?
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide has a molecular weight of 262.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide is sourced from PubChem (CID 106591730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).