4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane

C13H23BrN2O — CID 145256343

IUPAC4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
SMILESCC.CC(C)OCCNc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2O.C2H6/c1-8(2)15-6-5-14-11-7-9(12)3-4-10(11)13;1-2/h3-4,7-8,14H,5-6,13H2,1-2H3;1-2H3
InChIKeyHZHSQVWJONXPEI-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.89
Rot. Bonds5

About 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane

4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane (PubChem CID 145256343) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane.

Molecular Properties

Compound Name4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
PubChem CID145256343
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
SMILESCC.CC(C)OCCNc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2O.C2H6/c1-8(2)15-6-5-14-11-7-9(12)3-4-10(11)13;1-2/h3-4,7-8,14H,5-6,13H2,1-2H3;1-2H3
InChIKeyHZHSQVWJONXPEI-UHFFFAOYSA-N
XLogP3.89
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.89
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

5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
4-bromo-2-N-(2-ethoxyethyl)benzene-1,2-diamine
CID 65343271
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
4-bromo-2-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 65342141
4-bromo-2-N-(2-methylbutyl)benzene-1,2-diamine
CID 65342354

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane?
The IUPAC name of 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane (CID 145256343) is 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane.
What is the SMILES notation for 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane?
The canonical SMILES for 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane is CC.CC(C)OCCNc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane?
The InChIKey is HZHSQVWJONXPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O.C2H6/c1-8(2)15-6-5-14-11-7-9(12)3-4-10(11)13;1-2/h3-4,7-8,14H,5-6,13H2,1-2H3;1-2H3.
What are the key properties of 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane?
4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane has a molecular weight of 303.24 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane is sourced from PubChem (CID 145256343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).