N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine

C19H20F2N2O4 — CID 112842490

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(Cc2cccc([N+](=O)[O-])c2)C2CC2)cc1OC(F)F
InChIInChI=1S/C19H20F2N2O4/c1-26-17-8-5-14(10-18(17)27-19(20)21)12-22(15-6-7-15)11-13-3-2-4-16(9-13)23(24)25/h2-5,8-10,15,19H,6-7,11-12H2,1H3
InChIKeyCPSJJKAUTSXOIN-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.37
Rot. Bonds9

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine (PubChem CID 112842490) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
PubChem CID112842490
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(Cc2cccc([N+](=O)[O-])c2)C2CC2)cc1OC(F)F
InChIInChI=1S/C19H20F2N2O4/c1-26-17-8-5-14(10-18(17)27-19(20)21)12-22(15-6-7-15)11-13-3-2-4-16(9-13)23(24)25/h2-5,8-10,15,19H,6-7,11-12H2,1H3
InChIKeyCPSJJKAUTSXOIN-UHFFFAOYSA-N
XLogP4.37
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
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

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
CID 86885959
1-N-cyclopropyl-1-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropane-1,2-diamine;hydrochloride
CID 120847888
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-[(3-methylpyrrolidin-3-yl)methyl]cyclopropanamine;hydrochloride
CID 120902842
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate
CID 17481178
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 60833489
2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]-N-(4-fluorophenyl)acetamide
CID 26379534
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine;hydrochloride
CID 119929823

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine (CID 112842490) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine is COc1ccc(CN(Cc2cccc([N+](=O)[O-])c2)C2CC2)cc1OC(F)F.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine?
The InChIKey is CPSJJKAUTSXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-26-17-8-5-14(10-18(17)27-19(20)21)12-22(15-6-7-15)11-13-3-2-4-16(9-13)23(24)25/h2-5,8-10,15,19H,6-7,11-12H2,1H3.
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine has a molecular weight of 378.38 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 112842490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).