N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

C14H15BrN2O3 — CID 114381134

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyVZVHFWQSPOJDFV-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.67
Rot. Bonds6

About N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine

N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (PubChem CID 114381134) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
PubChem CID114381134
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
SMILESCC(Cc1ccco1)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3
InChIKeyVZVHFWQSPOJDFV-UHFFFAOYSA-N
XLogP3.67
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.67
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-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
N-[(4-bromothiophen-2-yl)methyl]-1-(furan-2-yl)propan-2-amine
CID 43432954
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine (CID 114381134) is N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is CC(Cc1ccco1)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
The InChIKey is VZVHFWQSPOJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-10(7-13-3-2-6-20-13)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-6,8,10,16H,7,9H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine has a molecular weight of 339.19 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine is sourced from PubChem (CID 114381134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).