N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride

C19H24ClN3O3 — CID 119529489

IUPACN-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H23N3O3.ClH/c1-19(2,3)15-10-9-14(11-17(15)22(24)25)18(23)21-12-16(20)13-7-5-4-6-8-13;/h4-11,16H,12,20H2,1-3H3,(H,21,23);1H
InChIKeyYECJPVRATXFVBP-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.74
Rot. Bonds5

About N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride

N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride (PubChem CID 119529489) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
PubChem CID119529489
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC NameN-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H23N3O3.ClH/c1-19(2,3)15-10-9-14(11-17(15)22(24)25)18(23)21-12-16(20)13-7-5-4-6-8-13;/h4-11,16H,12,20H2,1-3H3,(H,21,23);1H
InChIKeyYECJPVRATXFVBP-UHFFFAOYSA-N
XLogP3.74
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
N-(2-amino-2-phenylethyl)-3,4-dimethylbenzamide
CID 63120465
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-(2-amino-2-phenylethyl)-3-fluoro-4-methylbenzamide
CID 63120380
N-(2-amino-2-phenylethyl)-4-(2-methylpropylsulfamoyl)benzamide;hydrochloride
CID 119528684
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
N-(2-amino-2-phenylethyl)-2,2-dimethylpropanamide;hydrochloride
CID 119529465

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride (CID 119529489) is N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride is CC(C)(C)c1ccc(C(=O)NCC(N)c2ccccc2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride?
The InChIKey is YECJPVRATXFVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.ClH/c1-19(2,3)15-10-9-14(11-17(15)22(24)25)18(23)21-12-16(20)13-7-5-4-6-8-13;/h4-11,16H,12,20H2,1-3H3,(H,21,23);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride?
N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride has a molecular weight of 377.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119529489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).