N-(2-cyclopentyloxyethyl)-4-nitroaniline

C13H18N2O3 — CID 60964997

IUPACN-(2-cyclopentyloxyethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOC2CCCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-7-5-11(6-8-12)14-9-10-18-13-3-1-2-4-13/h5-8,13-14H,1-4,9-10H2
InChIKeyBVJZNBXJPFOQOE-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.97
Rot. Bonds6

About N-(2-cyclopentyloxyethyl)-4-nitroaniline

N-(2-cyclopentyloxyethyl)-4-nitroaniline (PubChem CID 60964997) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-cyclopentyloxyethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopentyloxyethyl)-4-nitroaniline
PubChem CID60964997
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2-cyclopentyloxyethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOC2CCCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-7-5-11(6-8-12)14-9-10-18-13-3-1-2-4-13/h5-8,13-14H,1-4,9-10H2
InChIKeyBVJZNBXJPFOQOE-UHFFFAOYSA-N
XLogP2.97
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
4-(2-cyclohexyloxyethylamino)benzoic acid
CID 63827610
4-(2-cyclopentyloxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 63827194
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
4-N-(2-cyclopentyloxyethyl)-2-methylbenzene-1,4-diamine
CID 63826013
N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 55031819

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The IUPAC name of N-(2-cyclopentyloxyethyl)-4-nitroaniline (CID 60964997) is N-(2-cyclopentyloxyethyl)-4-nitroaniline.
What is the SMILES notation for N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The canonical SMILES for N-(2-cyclopentyloxyethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCCOC2CCCC2)cc1.
What is the InChIKey of N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The InChIKey is BVJZNBXJPFOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-15(17)12-7-5-11(6-8-12)14-9-10-18-13-3-1-2-4-13/h5-8,13-14H,1-4,9-10H2.
What are the key properties of N-(2-cyclopentyloxyethyl)-4-nitroaniline?
N-(2-cyclopentyloxyethyl)-4-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyloxyethyl)-4-nitroaniline is sourced from PubChem (CID 60964997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).