(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate

C18H18N2O4 — CID 46675118

IUPAC(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1ccccc1COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-12-4-2-3-5-14(12)11-24-18(21)13-6-9-16(19-15-7-8-15)17(10-13)20(22)23/h2-6,9-10,15,19H,7-8,11H2,1H3
InChIKeyUBVBUEKRNLZJBP-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.83
Rot. Bonds6

About (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate

(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 46675118) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID46675118
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCc1ccccc1COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-12-4-2-3-5-14(12)11-24-18(21)13-6-9-16(19-15-7-8-15)17(10-13)20(22)23/h2-6,9-10,15,19H,7-8,11H2,1H3
InChIKeyUBVBUEKRNLZJBP-UHFFFAOYSA-N
XLogP3.83
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650040
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 55830422
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 32753137
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate (CID 46675118) is (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate is Cc1ccccc1COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is UBVBUEKRNLZJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-4-2-3-5-14(12)11-24-18(21)13-6-9-16(19-15-7-8-15)17(10-13)20(22)23/h2-6,9-10,15,19H,7-8,11H2,1H3.
What are the key properties of (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate?
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 326.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 46675118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).