2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine

C14H23BrN2 — CID 63406245

IUPAC2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
SMILESCCCCN(c1ccc(N)cc1Br)C(C)CC
InChIInChI=1S/C14H23BrN2/c1-4-6-9-17(11(3)5-2)14-8-7-12(16)10-13(14)15/h7-8,10-11H,4-6,9,16H2,1-3H3
InChIKeyGPTDKXBFIQMCCY-UHFFFAOYSA-N
MW299.26 g/mol
LogP4.44
Rot. Bonds6

About 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine

2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine (PubChem CID 63406245) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
PubChem CID63406245
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
SMILESCCCCN(c1ccc(N)cc1Br)C(C)CC
InChIInChI=1S/C14H23BrN2/c1-4-6-9-17(11(3)5-2)14-8-7-12(16)10-13(14)15/h7-8,10-11H,4-6,9,16H2,1-3H3
InChIKeyGPTDKXBFIQMCCY-UHFFFAOYSA-N
XLogP4.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
CID 113281319
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
4-amino-3-[butan-2-yl(butyl)amino]benzenesulfonamide
CID 82907017
1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 55001534
3-amino-4-[butan-2-yl(butyl)amino]-N,N-dimethylbenzamide
CID 82992945
4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
CID 63534451
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-(2-aminopropyl)-N-butan-2-yl-N-butyl-2-chloroaniline
CID 81165870
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
1-N-butan-2-yl-1-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine
CID 55001536
2-(2-aminobutyl)-N-butan-2-yl-N-butyl-4-fluoroaniline
CID 63816560

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine (CID 63406245) is 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine is CCCCN(c1ccc(N)cc1Br)C(C)CC.
What is the InChIKey of 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine?
The InChIKey is GPTDKXBFIQMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-4-6-9-17(11(3)5-2)14-8-7-12(16)10-13(14)15/h7-8,10-11H,4-6,9,16H2,1-3H3.
What are the key properties of 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine?
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine has a molecular weight of 299.26 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine is sourced from PubChem (CID 63406245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).