N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine

C14H19BrN2O2 — CID 114048651

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
SMILESCC(C)CN(Cc1cccc([N+](=O)[O-])c1Br)C1CC1
InChIInChI=1S/C14H19BrN2O2/c1-10(2)8-16(12-6-7-12)9-11-4-3-5-13(14(11)15)17(18)19/h3-5,10,12H,6-9H2,1-2H3
InChIKeyGADJFWLVWZPINH-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.98
Rot. Bonds6

About N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine

N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine (PubChem CID 114048651) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
PubChem CID114048651
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
SMILESCC(C)CN(Cc1cccc([N+](=O)[O-])c1Br)C1CC1
InChIInChI=1S/C14H19BrN2O2/c1-10(2)8-16(12-6-7-12)9-11-4-3-5-13(14(11)15)17(18)19/h3-5,10,12H,6-9H2,1-2H3
InChIKeyGADJFWLVWZPINH-UHFFFAOYSA-N
XLogP3.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 115557701
3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 114048650
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
CID 60774493
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
N-[(4-bromophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 60733586
N-[(2-nitrophenyl)methyl]-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopropanamine
CID 75386873
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79700162

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine (CID 114048651) is N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine is CC(C)CN(Cc1cccc([N+](=O)[O-])c1Br)C1CC1.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine?
The InChIKey is GADJFWLVWZPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10(2)8-16(12-6-7-12)9-11-4-3-5-13(14(11)15)17(18)19/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine?
N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine has a molecular weight of 327.22 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine is sourced from PubChem (CID 114048651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).