1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

C20H26Cl2N4O4 — CID 51040610

IUPAC1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc(CNC2CCCCC2NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H24N4O4.2ClH/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28;;/h3-8,11-12,19-22H,1-2,9-10,13-14H2;2*1H
InChIKeyZHZTZJBEEOJAGC-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.54
Rot. Bonds8

About 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride

1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 51040610) has the molecular formula C20H26Cl2N4O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID51040610
Molecular FormulaC20H26Cl2N4O4
Molecular Weight457.36 g/mol
Exact Mass456.13
IUPAC Name1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc(CNC2CCCCC2NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H24N4O4.2ClH/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28;;/h3-8,11-12,19-22H,1-2,9-10,13-14H2;2*1H
InChIKeyZHZTZJBEEOJAGC-UHFFFAOYSA-N
XLogP4.54
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.54
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

2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 43710039
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride (CID 51040610) is 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cccc(CNC2CCCCC2NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is ZHZTZJBEEOJAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.2ClH/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28;;/h3-8,11-12,19-22H,1-2,9-10,13-14H2;2*1H.
What are the key properties of 1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride?
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 457.36 g/mol, XLogP of 4.54, 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[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 51040610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).