3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride

C21H29ClN2O — CID 120611121

IUPAC3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride
SMILESCCCCN(C(=O)CCc1ccccc1N)C(C)c1ccccc1.Cl
InChIInChI=1S/C21H28N2O.ClH/c1-3-4-16-23(17(2)18-10-6-5-7-11-18)21(24)15-14-19-12-8-9-13-20(19)22;/h5-13,17H,3-4,14-16,22H2,1-2H3;1H
InChIKeyPRDUCVDVXXESIG-UHFFFAOYSA-N
MW360.93 g/mol
LogP5.01
Rot. Bonds8

About 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride

3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride (PubChem CID 120611121) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride
PubChem CID120611121
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride
SMILESCCCCN(C(=O)CCc1ccccc1N)C(C)c1ccccc1.Cl
InChIInChI=1S/C21H28N2O.ClH/c1-3-4-16-23(17(2)18-10-6-5-7-11-18)21(24)15-14-19-12-8-9-13-20(19)22;/h5-13,17H,3-4,14-16,22H2,1-2H3;1H
InChIKeyPRDUCVDVXXESIG-UHFFFAOYSA-N
XLogP5.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-aminophenyl)-N-pentyl-N-propan-2-ylacetamide
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CID 55000467
3-(2-aminophenyl)-N-ethyl-N-propylpropanamide
CID 43309247
3-(2-aminophenyl)-N-ethyl-N-phenylpropanamide
CID 28713899
3-(2-aminophenyl)-N-methyl-N-(2-methylpropyl)propanamide
CID 43309262
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
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3-(2-aminophenyl)-N-methyl-N-(1-thiophen-2-ylethyl)propanamide;hydrochloride
CID 120609150
N-(1-phenylethyl)-N-[(E)-3-phenylprop-2-enyl]hexanamide
CID 42696067

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride (CID 120611121) is 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride is CCCCN(C(=O)CCc1ccccc1N)C(C)c1ccccc1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride?
The InChIKey is PRDUCVDVXXESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O.ClH/c1-3-4-16-23(17(2)18-10-6-5-7-11-18)21(24)15-14-19-12-8-9-13-20(19)22;/h5-13,17H,3-4,14-16,22H2,1-2H3;1H.
What are the key properties of 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-butyl-N-(1-phenylethyl)propanamide;hydrochloride is sourced from PubChem (CID 120611121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).