N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline

C13H18N2O4 — CID 104917558

IUPACN-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCOCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-18-12-4-2-3-11(13(12)15(16)17)14-7-8-19-9-10-5-6-10/h2-4,10,14H,5-9H2,1H3
InChIKeyYLTNUWFHRMOULF-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.44
Rot. Bonds8

About N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline

N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline (PubChem CID 104917558) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
PubChem CID104917558
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NCCOCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-18-12-4-2-3-11(13(12)15(16)17)14-7-8-19-9-10-5-6-10/h2-4,10,14H,5-9H2,1H3
InChIKeyYLTNUWFHRMOULF-UHFFFAOYSA-N
XLogP2.44
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline?
The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline (CID 104917558) is N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline?
The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline is COc1cccc(NCCOCC2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline?
The InChIKey is YLTNUWFHRMOULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-12-4-2-3-11(13(12)15(16)17)14-7-8-19-9-10-5-6-10/h2-4,10,14H,5-9H2,1H3.
What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline?
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline is sourced from PubChem (CID 104917558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).