N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline

C14H20N2O2 — CID 63445406

IUPACN-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2/c1-2-12-7-8-13(9-14(12)16(17)18)15-10-11-5-3-4-6-11/h7-9,11,15H,2-6,10H2,1H3
InChIKeyKULGUOWTBUURBE-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.76
Rot. Bonds5

About N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline

N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline (PubChem CID 63445406) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
PubChem CID63445406
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O2/c1-2-12-7-8-13(9-14(12)16(17)18)15-10-11-5-3-4-6-11/h7-9,11,15H,2-6,10H2,1H3
InChIKeyKULGUOWTBUURBE-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
4-ethyl-N-(4-ethyl-3-nitrophenyl)cycloheptan-1-amine
CID 65083573
N-(2,6-dimethylcyclohexyl)-4-ethyl-3-nitroaniline
CID 43733137
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(4-ethyl-3-nitrophenyl)oxolan-3-amine
CID 63335802

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline?
The IUPAC name of N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline (CID 63445406) is N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline.
What is the SMILES notation for N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline?
The canonical SMILES for N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline is CCc1ccc(NCC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline?
The InChIKey is KULGUOWTBUURBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-12-7-8-13(9-14(12)16(17)18)15-10-11-5-3-4-6-11/h7-9,11,15H,2-6,10H2,1H3.
What are the key properties of N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline?
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline is sourced from PubChem (CID 63445406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).