4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine

C11H17BrN2O — CID 65342774

IUPAC4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
SMILESCOCCCCNc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2O/c1-15-7-3-2-6-14-11-8-9(12)4-5-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyNBHPZGMJCPSVTC-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.87
Rot. Bonds6

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

4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine (PubChem CID 65342774) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
PubChem CID65342774
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
SMILESCOCCCCNc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2O/c1-15-7-3-2-6-14-11-8-9(12)4-5-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyNBHPZGMJCPSVTC-UHFFFAOYSA-N
XLogP2.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.87
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-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 58355547
4-bromo-2-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 65342624
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
4-bromo-2-N-(2-ethoxyethyl)benzene-1,2-diamine
CID 65343271
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
CID 145256343
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
N-[3-(2-amino-5-bromoanilino)propyl]methanesulfonamide
CID 114174825
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine (CID 65342774) is 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine is COCCCCNc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine?
The InChIKey is NBHPZGMJCPSVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-15-7-3-2-6-14-11-8-9(12)4-5-10(11)13/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine?
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine is sourced from PubChem (CID 65342774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).