4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine

C9H13BrN2O — CID 130512874

IUPAC4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
SMILESCCN(OC)c1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2O/c1-3-12(13-2)9-6-7(10)4-5-8(9)11/h4-6H,3,11H2,1-2H3
InChIKeyZTGFKZLIQQTDRQ-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.42
Rot. Bonds3

About 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine

4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine (PubChem CID 130512874) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
PubChem CID130512874
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
SMILESCCN(OC)c1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2O/c1-3-12(13-2)9-6-7(10)4-5-8(9)11/h4-6H,3,11H2,1-2H3
InChIKeyZTGFKZLIQQTDRQ-UHFFFAOYSA-N
XLogP2.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
CID 130512868
4-bromo-2-N,2-N-dipropylbenzene-1,2-diamine
CID 65341551
4-bromo-2-N-cyclopropyl-2-N-ethylbenzene-1,2-diamine
CID 65343619
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine
CID 79477416
4-bromo-2-N-butyl-2-N-methylbenzene-1,2-diamine
CID 65341463
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
3-N-ethyl-3-N-methoxy-4-methylbenzene-1,3-diamine
CID 130512909
4-bromo-2-N-tert-butyl-2-N-methylbenzene-1,2-diamine
CID 130991719
4-bromo-2-N-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 65343114
4-bromo-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 65343179
4-bromo-2-(methoxymethoxy)aniline
CID 167459517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine (CID 130512874) is 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine is CCN(OC)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine?
The InChIKey is ZTGFKZLIQQTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-3-12(13-2)9-6-7(10)4-5-8(9)11/h4-6H,3,11H2,1-2H3.
What are the key properties of 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine?
4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine has a molecular weight of 245.12 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-ethyl-2-N-methoxybenzene-1,2-diamine is sourced from PubChem (CID 130512874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).