2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide

C16H27N3O — CID 61489645

IUPAC2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CN(CC)Cc1ccc(N)cc1
InChIInChI=1S/C16H27N3O/c1-4-6-13(3)18-16(20)12-19(5-2)11-14-7-9-15(17)10-8-14/h7-10,13H,4-6,11-12,17H2,1-3H3,(H,18,20)
InChIKeyNOWBMNXZNNUITI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.40
Rot. Bonds8

About 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide

2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide (PubChem CID 61489645) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
PubChem CID61489645
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CN(CC)Cc1ccc(N)cc1
InChIInChI=1S/C16H27N3O/c1-4-6-13(3)18-16(20)12-19(5-2)11-14-7-9-15(17)10-8-14/h7-10,13H,4-6,11-12,17H2,1-3H3,(H,18,20)
InChIKeyNOWBMNXZNNUITI-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.40
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)methyl-ethylamino]-N-carbamoylacetamide
CID 43383866
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-N-pentan-2-ylacetamide
CID 61489756
2-[ethyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 78791314
2-[ethyl-[[4-(hydrazinecarbonyl)phenyl]methyl]amino]-N-propan-2-ylacetamide
CID 63584771
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
2-[(3-amino-4-hydroxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 54985803
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
2-[3-aminopropyl(ethyl)amino]-N-pentan-2-ylacetamide
CID 61490080
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide (CID 61489645) is 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CN(CC)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide?
The InChIKey is NOWBMNXZNNUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-6-13(3)18-16(20)12-19(5-2)11-14-7-9-15(17)10-8-14/h7-10,13H,4-6,11-12,17H2,1-3H3,(H,18,20).
What are the key properties of 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide?
2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide has a molecular weight of 277.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-ethylamino]-N-pentan-2-ylacetamide is sourced from PubChem (CID 61489645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).