2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide

C16H27N3O — CID 43458901

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

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

2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide (PubChem CID 43458901) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide
PubChem CID43458901
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CC)Cc1ccc(N)cc1
InChIInChI=1S/C16H27N3O/c1-4-6-11-18-16(20)13(3)19(5-2)12-14-7-9-15(17)10-8-14/h7-10,13H,4-6,11-12,17H2,1-3H3,(H,18,20)
InChIKeyOPRKYGBNIMAWSN-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl-ethylamino]-N-ethylpropanamide
CID 43383877
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
2-[(4-aminophenyl)methyl-methylamino]-N-ethylpropanamide
CID 43458316
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-ethylpropanamide
CID 43460140
2-[(4-aminophenyl)methyl-propylamino]propanamide
CID 43459613
4-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891822
2-[(4-aminophenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 43458328
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 133149574
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide (CID 43458901) is 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide is CCCCNC(=O)C(C)N(CC)Cc1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide?
The InChIKey is OPRKYGBNIMAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-6-11-18-16(20)13(3)19(5-2)12-14-7-9-15(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-butylpropanamide?
2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide 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-butylpropanamide is sourced from PubChem (CID 43458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).