N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine

C12H17BrN2O2 — CID 43222762

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O2/c1-9(2)5-6-14-8-10-3-4-11(13)12(7-10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMOBWLDLTGPBHSU-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.49
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine (PubChem CID 43222762) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
PubChem CID43222762
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O2/c1-9(2)5-6-14-8-10-3-4-11(13)12(7-10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMOBWLDLTGPBHSU-UHFFFAOYSA-N
XLogP3.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43434700
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 43223332

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine (CID 43222762) is N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine is CC(C)CCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is MOBWLDLTGPBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9(2)5-6-14-8-10-3-4-11(13)12(7-10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 301.18 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 43222762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).