N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine

C13H17BrN2O2 — CID 103350820

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
SMILESCC(CC1CC1)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O2/c1-9(4-10-2-3-10)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,2-4,8H2,1H3
InChIKeySMRCTEHAKKSACH-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.64
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine

N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine (PubChem CID 103350820) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
PubChem CID103350820
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
SMILESCC(CC1CC1)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O2/c1-9(4-10-2-3-10)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,2-4,8H2,1H3
InChIKeySMRCTEHAKKSACH-UHFFFAOYSA-N
XLogP3.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103351098
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160784
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine (CID 103350820) is N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine is CC(CC1CC1)NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine?
The InChIKey is SMRCTEHAKKSACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(4-10-2-3-10)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,2-4,8H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine has a molecular weight of 313.19 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine is sourced from PubChem (CID 103350820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).