2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide

C16H27N3O — CID 43460081

IUPAC2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)9-18-16(20)11-19(13(3)4)10-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11,17H2,1-4H3,(H,18,20)
InChIKeyBXRTWQYJTCPJLD-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.25
Rot. Bonds7

About 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide

2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide (PubChem CID 43460081) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
PubChem CID43460081
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)9-18-16(20)11-19(13(3)4)10-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11,17H2,1-4H3,(H,18,20)
InChIKeyBXRTWQYJTCPJLD-UHFFFAOYSA-N
XLogP2.25
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43458829
2-(4-aminophenyl)-N-(2-methylpropyl)acetamide
CID 16776382
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
2-[(4-aminophenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 43458328
2-(4-aminophenyl)-N-(2,3-dimethylbutyl)acetamide
CID 64569589
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-methylpropyl)acetamide
CID 3969354
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
2-(4-amino-N,2-dimethylanilino)-N-(2-methylpropyl)acetamide
CID 113408910
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
2-[(3-aminophenyl)methyl-ethylamino]-N-(2-methylpropyl)acetamide
CID 43459091
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-ethylpropanamide
CID 43460140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide (CID 43460081) is 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide?
The InChIKey is BXRTWQYJTCPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)9-18-16(20)11-19(13(3)4)10-14-5-7-15(17)8-6-14/h5-8,12-13H,9-11,17H2,1-4H3,(H,18,20).
What are the key properties of 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide?
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide has a molecular weight of 277.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 43460081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).