3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride

C14H20ClN3O3 — CID 119708431

IUPAC3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-12-3-1-2-11(8-12)14(18)16-9-10-4-6-13(7-5-10)17(19)20;/h4-7,11-12H,1-3,8-9,15H2,(H,16,18);1H
InChIKeySQVBBQBHOQEEBY-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.15
Rot. Bonds4

About 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119708431) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119708431
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-12-3-1-2-11(8-12)14(18)16-9-10-4-6-13(7-5-10)17(19)20;/h4-7,11-12H,1-3,8-9,15H2,(H,16,18);1H
InChIKeySQVBBQBHOQEEBY-UHFFFAOYSA-N
XLogP2.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.15
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

3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
3-amino-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55146737
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
N-[(4-nitrophenyl)methyl]piperidine-3-carboxamide
CID 60876167
3-amino-N-[[4-(difluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119689646
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
3-amino-N-[4-[(carbamoylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 119757601
3-amino-N-[(4-phenylmethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119712143
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride (CID 119708431) is 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NC1CCCC(C(=O)NCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is SQVBBQBHOQEEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c15-12-3-1-2-11(8-12)14(18)16-9-10-4-6-13(7-5-10)17(19)20;/h4-7,11-12H,1-3,8-9,15H2,(H,16,18);1H.
What are the key properties of 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119708431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).