N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline

C15H22N2O3 — CID 106012968

IUPACN-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-20-14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3
InChIKeyPPZQDXNZZLTWEI-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.99
Rot. Bonds7

About N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline

N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline (PubChem CID 106012968) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
PubChem CID106012968
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-20-14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3
InChIKeyPPZQDXNZZLTWEI-UHFFFAOYSA-N
XLogP3.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.99
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

N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
N-(3-cyclopentylpropyl)-3-methoxypyridin-2-amine
CID 114137239

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline?
The IUPAC name of N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline (CID 106012968) is N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline?
The canonical SMILES for N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline is COc1cccc(NCCCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline?
The InChIKey is PPZQDXNZZLTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-14-10-4-9-13(15(14)17(18)19)16-11-5-8-12-6-2-3-7-12/h4,9-10,12,16H,2-3,5-8,11H2,1H3.
What are the key properties of N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline?
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline is sourced from PubChem (CID 106012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).