1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine

C12H17N3O2 — CID 63252271

IUPAC1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
SMILESCc1ccc(NC2CCCC2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-8-5-6-9(7-12(8)15(16)17)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4,13H2,1H3
InChIKeyUYYYAHKSJGLIRE-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.19
Rot. Bonds3

About 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine

1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine (PubChem CID 63252271) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
PubChem CID63252271
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
SMILESCc1ccc(NC2CCCC2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-8-5-6-9(7-12(8)15(16)17)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4,13H2,1H3
InChIKeyUYYYAHKSJGLIRE-UHFFFAOYSA-N
XLogP2.19
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.19
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

trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
4-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65044524
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
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
CID 66196290
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
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
4-(4-methyl-3-nitroanilino)piperidine-1-carboxamide
CID 43785542

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine?
The IUPAC name of 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine (CID 63252271) is 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine.
What is the SMILES notation for 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine?
The canonical SMILES for 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine is Cc1ccc(NC2CCCC2N)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine?
The InChIKey is UYYYAHKSJGLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-5-6-9(7-12(8)15(16)17)14-11-4-2-3-10(11)13/h5-7,10-11,14H,2-4,13H2,1H3.
What are the key properties of 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine?
1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine is sourced from PubChem (CID 63252271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).