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

C13H19BrN2O2 — CID 113335257

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
SMILESCCC(C)N(CC)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-4-10(3)15(5-2)9-11-6-7-12(14)13(8-11)16(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXTQDPKWFPGSITC-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.98
Rot. Bonds6

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

N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine (PubChem CID 113335257) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
PubChem CID113335257
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
SMILESCCC(C)N(CC)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-4-10(3)15(5-2)9-11-6-7-12(14)13(8-11)16(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXTQDPKWFPGSITC-UHFFFAOYSA-N
XLogP3.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.98
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-butan-2-ylbutan-1-amine
CID 115557705
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
CID 115557589
N-[(4-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 115557701
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine (CID 113335257) is N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine is CCC(C)N(CC)Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine?
The InChIKey is XTQDPKWFPGSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-10(3)15(5-2)9-11-6-7-12(14)13(8-11)16(17)18/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine has a molecular weight of 315.21 g/mol, XLogP of 3.98, 6 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-ethylbutan-2-amine is sourced from PubChem (CID 113335257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).