4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine

C13H21BrN2O — CID 106006879

IUPAC4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
SMILESCC(C)OCCCCNc1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-8-4-3-7-16-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8,15H2,1-2H3
InChIKeyZBMPPNJGKFLKTA-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.65
Rot. Bonds7

About 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine

4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine (PubChem CID 106006879) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
PubChem CID106006879
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
SMILESCC(C)OCCCCNc1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O/c1-10(2)17-8-4-3-7-16-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8,15H2,1-2H3
InChIKeyZBMPPNJGKFLKTA-UHFFFAOYSA-N
XLogP3.65
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 114136517
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
CID 145256343
4-chloro-5-fluoro-2-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006982
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine (CID 106006879) is 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine is CC(C)OCCCCNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
The InChIKey is ZBMPPNJGKFLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(2)17-8-4-3-7-16-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8,15H2,1-2H3.
What are the key properties of 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine?
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine has a molecular weight of 301.23 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine is sourced from PubChem (CID 106006879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).