N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride

C16H25ClN4O3 — CID 119609788

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3.ClH/c17-11-12-5-1-2-6-13(12)19-16(21)9-10-18-14-7-3-4-8-15(14)20(22)23;/h3-4,7-8,12-13,18H,1-2,5-6,9-11,17H2,(H,19,21);1H
InChIKeyHAMBYVYXLJZOLY-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.45
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride (PubChem CID 119609788) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
PubChem CID119609788
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O3.ClH/c17-11-12-5-1-2-6-13(12)19-16(21)9-10-18-14-7-3-4-8-15(14)20(22)23;/h3-4,7-8,12-13,18H,1-2,5-6,9-11,17H2,(H,19,21);1H
InChIKeyHAMBYVYXLJZOLY-UHFFFAOYSA-N
XLogP2.45
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(2-methylpiperidin-3-yl)-3-(2-nitroanilino)propanamide;hydrochloride
CID 120574846
methyl 1-[(1R,2R)-2-[3-(2-nitroanilino)propanoylamino]cyclohexyl]triazole-4-carboxylate
CID 51963253
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
N-[2-(aminomethyl)cyclohexyl]-3-(benzenesulfonamido)propanamide;hydrochloride
CID 119611414
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
CID 119610250
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride (CID 119609788) is N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride?
The InChIKey is HAMBYVYXLJZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c17-11-12-5-1-2-6-13(12)19-16(21)9-10-18-14-7-3-4-8-15(14)20(22)23;/h3-4,7-8,12-13,18H,1-2,5-6,9-11,17H2,(H,19,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride is sourced from PubChem (CID 119609788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).