N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine

C15H23BrN2O2 — CID 115557705

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
SMILESCCCCN(Cc1ccc(Br)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C15H23BrN2O2/c1-4-6-9-17(12(3)5-2)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyVKBUKCINBRSFAZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.76
Rot. Bonds8

About N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine (PubChem CID 115557705) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
PubChem CID115557705
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
SMILESCCCCN(Cc1ccc(Br)c([N+](=O)[O-])c1)C(C)CC
InChIInChI=1S/C15H23BrN2O2/c1-4-6-9-17(12(3)5-2)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyVKBUKCINBRSFAZ-UHFFFAOYSA-N
XLogP4.76
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.76
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-ethylbutan-2-amine
CID 113335257
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
CID 107351219
4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
CID 113281319
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine (CID 115557705) is N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine is CCCCN(Cc1ccc(Br)c([N+](=O)[O-])c1)C(C)CC.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine?
The InChIKey is VKBUKCINBRSFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-6-9-17(12(3)5-2)11-13-7-8-14(16)15(10-13)18(19)20/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine has a molecular weight of 343.27 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine is sourced from PubChem (CID 115557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).