4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride

C13H21Cl2N3O2 — CID 86277411

IUPAC4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O2.2ClH/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(8-2-10)16(17)18;;/h1-2,7-8,11-12,15H,3-6,9,14H2;2*1H
InChIKeyBRTZHVHTIIQJDQ-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.80
Rot. Bonds4

About 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride

4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride (PubChem CID 86277411) has the molecular formula C13H21Cl2N3O2 and a molecular weight of 322.24 g/mol. Its IUPAC name is 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
PubChem CID86277411
Molecular FormulaC13H21Cl2N3O2
Molecular Weight322.24 g/mol
Exact Mass321.10
IUPAC Name4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NC1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O2.2ClH/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(8-2-10)16(17)18;;/h1-2,7-8,11-12,15H,3-6,9,14H2;2*1H
InChIKeyBRTZHVHTIIQJDQ-UHFFFAOYSA-N
XLogP2.80
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.80
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

N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
[4-[[(4-aminocyclohexyl)amino]methyl]phenyl]methanol
CID 107229924
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
CID 79941551
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
4-N-benzylcyclohexane-1,4-diamine;formic acid
CID 143890490
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 60875578
4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 70203482

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride (CID 86277411) is 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride is Cl.Cl.NC1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is BRTZHVHTIIQJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.2ClH/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(8-2-10)16(17)18;;/h1-2,7-8,11-12,15H,3-6,9,14H2;2*1H.
What are the key properties of 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride?
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 322.24 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 86277411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).