1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride

C20H25ClN4O4 — CID 53319701

IUPAC1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNC2CCCCC2NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N4O4.ClH/c25-23(26)17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22-14-16-7-11-18(12-8-16)24(27)28;/h5-12,19-22H,1-4,13-14H2;1H
InChIKeyJHXZGQZBKHGSJV-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.12
Rot. Bonds8

About 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride

1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride (PubChem CID 53319701) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
PubChem CID53319701
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNC2CCCCC2NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H24N4O4.ClH/c25-23(26)17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22-14-16-7-11-18(12-8-16)24(27)28;/h5-12,19-22H,1-4,13-14H2;1H
InChIKeyJHXZGQZBKHGSJV-UHFFFAOYSA-N
XLogP4.12
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
US9205085, Msx-203
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CID 60509567
4-nitro-N-(4-{[(4-nitrophenyl)amino]methyl}benzyl)aniline
CID 23656762
N-benzyl-2-nitroaniline
CID 521800
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
AG-690/11820303
CID 2850828
2-(4-Nitrophenyl)-4a,5,6,7,8,8a-hexahydroquinoxaline 1,4-dioxide
CID 2966200
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
1-[2-(4-Nitrophenyl)ethyl]piperazine
CID 14985965
N-propyl-N-4-aminophenylethyl-3-(4-nitrophenyl)propylamine
CID 46212858

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride (CID 53319701) is 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CNC2CCCCC2NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
The InChIKey is JHXZGQZBKHGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.ClH/c25-23(26)17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22-14-16-7-11-18(12-8-16)24(27)28;/h5-12,19-22H,1-4,13-14H2;1H.
What are the key properties of 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride?
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride is sourced from PubChem (CID 53319701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).