N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline

C13H18N2O3 — CID 115657198

IUPACN-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9(10-3-4-10)8-14-11-5-6-12(15(16)17)13(7-11)18-2/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyQPDJJFRRDQTZRE-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.06
Rot. Bonds6

About N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline

N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline (PubChem CID 115657198) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
PubChem CID115657198
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9(10-3-4-10)8-14-11-5-6-12(15(16)17)13(7-11)18-2/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyQPDJJFRRDQTZRE-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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

N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline?
The IUPAC name of N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline (CID 115657198) is N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline?
The canonical SMILES for N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline is COc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline?
The InChIKey is QPDJJFRRDQTZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(10-3-4-10)8-14-11-5-6-12(15(16)17)13(7-11)18-2/h5-7,9-10,14H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline?
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline is sourced from PubChem (CID 115657198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).