N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine

C12H17BrN2O2 — CID 43223292

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O2/c1-8(2)9(3)14-7-10-4-5-11(13)12(6-10)15(16)17/h4-6,8-9,14H,7H2,1-3H3
InChIKeyYXESIIGBXVXSCM-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.49
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine

N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 43223292) 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-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
PubChem CID43223292
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O2/c1-8(2)9(3)14-7-10-4-5-11(13)12(6-10)15(16)17/h4-6,8-9,14H,7H2,1-3H3
InChIKeyYXESIIGBXVXSCM-UHFFFAOYSA-N
XLogP3.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655234
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine (CID 43223292) is N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is YXESIIGBXVXSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(2)9(3)14-7-10-4-5-11(13)12(6-10)15(16)17/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 301.18 g/mol, XLogP of 3.49, 5 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-2-amine is sourced from PubChem (CID 43223292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).