2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene

C43H58FN7O4 — CID 162233576

IUPAC2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene
SMILESCNc1ccccc1NC1CCCCC1.Nc1ccccc1NC1CCCCC1.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CCCCC1
InChIInChI=1S/C13H20N2.C12H16N2O2.C12H18N2.C6H4FNO2/c1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8(9)10/h5-6,9-11,14-15H,2-4,7-8H2,1H3;4-5,8-10,13H,1-3,6-7H2;4-5,8-10,14H,1-3,6-7,13H2;1-4H
InChIKeyZVTNDXDSIZAOFE-UHFFFAOYSA-N
MW755.98 g/mol
LogP11.56
Rot. Bonds9

About 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene

2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene (PubChem CID 162233576) has the molecular formula C43H58FN7O4 and a molecular weight of 755.98 g/mol. Its IUPAC name is 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene
PubChem CID162233576
Molecular FormulaC43H58FN7O4
Molecular Weight755.98 g/mol
Exact Mass755.45
IUPAC Name2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene
SMILESCNc1ccccc1NC1CCCCC1.Nc1ccccc1NC1CCCCC1.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CCCCC1
InChIInChI=1S/C13H20N2.C12H16N2O2.C12H18N2.C6H4FNO2/c1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8(9)10/h5-6,9-11,14-15H,2-4,7-8H2,1H3;4-5,8-10,13H,1-3,6-7H2;4-5,8-10,14H,1-3,6-7,13H2;1-4H
InChIKeyZVTNDXDSIZAOFE-UHFFFAOYSA-N
XLogP11.56
TPSA160.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 511.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate
CID 159537464
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
cyclopropanamine;1-fluoro-2-nitrobenzene
CID 157106778
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene?
The IUPAC name of 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene (CID 162233576) is 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene.
What is the SMILES notation for 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene?
The canonical SMILES for 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene is CNc1ccccc1NC1CCCCC1.Nc1ccccc1NC1CCCCC1.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CCCCC1.
What is the InChIKey of 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene?
The InChIKey is ZVTNDXDSIZAOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C12H16N2O2.C12H18N2.C6H4FNO2/c1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11;15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;7-5-3-1-2-4-6(5)8(9)10/h5-6,9-11,14-15H,2-4,7-8H2,1H3;4-5,8-10,13H,1-3,6-7H2;4-5,8-10,14H,1-3,6-7,13H2;1-4H.
What are the key properties of 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene?
2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene has a molecular weight of 755.98 g/mol, XLogP of 11.56, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene is sourced from PubChem (CID 162233576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).