trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine

C13H19N3O2 — CID 93453599

IUPACtrans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
SMILESCc1cc(N[C@@H]2CCCC[C@H]2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-8-10(6-7-13(9)16(17)18)15-12-5-3-2-4-11(12)14/h6-8,11-12,15H,2-5,14H2,1H3/t11-,12-/m1/s1
InChIKeyVPXOPOSFBOVVPS-VXGBXAGGSA-N
MW249.31 g/mol
LogP2.59
Rot. Bonds3

About trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 93453599) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID93453599
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametrans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
SMILESCc1cc(N[C@@H]2CCCC[C@H]2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-9-8-10(6-7-13(9)16(17)18)15-12-5-3-2-4-11(12)14/h6-8,11-12,15H,2-5,14H2,1H3/t11-,12-/m1/s1
InChIKeyVPXOPOSFBOVVPS-VXGBXAGGSA-N
XLogP2.59
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.59
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

1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
CID 63252271
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
2-N-(5-methyl-4-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 83271432
4-methyl-N-(3-methyl-4-nitrophenyl)thiolan-3-amine
CID 114285182
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine (CID 93453599) is trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine is Cc1cc(N[C@@H]2CCCC[C@H]2N)ccc1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is VPXOPOSFBOVVPS-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-8-10(6-7-13(9)16(17)18)15-12-5-3-2-4-11(12)14/h6-8,11-12,15H,2-5,14H2,1H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93453599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).