N-(2-methyl-3-nitrophenyl)oxepan-4-amine

C13H18N2O3 — CID 65081434

IUPACN-(2-methyl-3-nitrophenyl)oxepan-4-amine
SMILESCc1c(NC2CCCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-12(5-2-6-13(10)15(16)17)14-11-4-3-8-18-9-7-11/h2,5-6,11,14H,3-4,7-9H2,1H3
InChIKeyWQMKYAFNKKEVCL-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.88
Rot. Bonds3

About N-(2-methyl-3-nitrophenyl)oxepan-4-amine

N-(2-methyl-3-nitrophenyl)oxepan-4-amine (PubChem CID 65081434) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)oxepan-4-amine
PubChem CID65081434
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2-methyl-3-nitrophenyl)oxepan-4-amine
SMILESCc1c(NC2CCCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-12(5-2-6-13(10)15(16)17)14-11-4-3-8-18-9-7-11/h2,5-6,11,14H,3-4,7-9H2,1H3
InChIKeyWQMKYAFNKKEVCL-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
2-methyl-N-(oxepan-4-yl)pyridin-3-amine
CID 79042531
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
CID 79859590
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)oxepan-4-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)oxepan-4-amine (CID 65081434) is N-(2-methyl-3-nitrophenyl)oxepan-4-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)oxepan-4-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)oxepan-4-amine is Cc1c(NC2CCCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)oxepan-4-amine?
The InChIKey is WQMKYAFNKKEVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-12(5-2-6-13(10)15(16)17)14-11-4-3-8-18-9-7-11/h2,5-6,11,14H,3-4,7-9H2,1H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)oxepan-4-amine?
N-(2-methyl-3-nitrophenyl)oxepan-4-amine has a molecular weight of 250.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)oxepan-4-amine is sourced from PubChem (CID 65081434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).