4-bromo-2-(ethylideneamino)-3-methylaniline

C9H11BrN2 — CID 177179765

IUPAC4-bromo-2-(ethylideneamino)-3-methylaniline
SMILESC/C=N/c1c(N)ccc(Br)c1C
InChIInChI=1S/C9H11BrN2/c1-3-12-9-6(2)7(10)4-5-8(9)11/h3-5H,11H2,1-2H3/b12-3+
InChIKeyXEOKMRHWMIFCTR-KGVSQERTSA-N
MW227.11 g/mol
LogP3.06
Rot. Bonds1

About 4-bromo-2-(ethylideneamino)-3-methylaniline

4-bromo-2-(ethylideneamino)-3-methylaniline (PubChem CID 177179765) has the molecular formula C9H11BrN2 and a molecular weight of 227.11 g/mol. Its IUPAC name is 4-bromo-2-(ethylideneamino)-3-methylaniline.

Molecular Properties

Compound Name4-bromo-2-(ethylideneamino)-3-methylaniline
PubChem CID177179765
Molecular FormulaC9H11BrN2
Molecular Weight227.11 g/mol
Exact Mass226.01
IUPAC Name4-bromo-2-(ethylideneamino)-3-methylaniline
SMILESC/C=N/c1c(N)ccc(Br)c1C
InChIInChI=1S/C9H11BrN2/c1-3-12-9-6(2)7(10)4-5-8(9)11/h3-5H,11H2,1-2H3/b12-3+
InChIKeyXEOKMRHWMIFCTR-KGVSQERTSA-N
XLogP3.06
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-2-methylaniline
CID 19379030
6-amino-3-bromo-2-methylbenzoic acid
CID 15885809
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CID 44891208
4-bromo-3-methyl-2-pentylaniline
CID 70568327
4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde
CID 123978366
4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline
CID 172876527
azane;4-bromo-2-methylaniline
CID 175038668
4-bromo-3-fluoro-2-(methyliminomethyl)aniline
CID 146323863
2-bromo-5-methylaniline;ethane
CID 170980783
3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione
CID 163764301
N-[2-(ethylideneamino)-3,6-bis[(Z)-prop-1-enyl]phenyl]ethanimine
CID 170194791
7-bromo-4,4,8-trimethyl-2,3-dihydro-1H-quinoline
CID 130489570

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(ethylideneamino)-3-methylaniline?
The IUPAC name of 4-bromo-2-(ethylideneamino)-3-methylaniline (CID 177179765) is 4-bromo-2-(ethylideneamino)-3-methylaniline.
What is the SMILES notation for 4-bromo-2-(ethylideneamino)-3-methylaniline?
The canonical SMILES for 4-bromo-2-(ethylideneamino)-3-methylaniline is C/C=N/c1c(N)ccc(Br)c1C.
What is the InChIKey of 4-bromo-2-(ethylideneamino)-3-methylaniline?
The InChIKey is XEOKMRHWMIFCTR-KGVSQERTSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-3-12-9-6(2)7(10)4-5-8(9)11/h3-5H,11H2,1-2H3/b12-3+.
What are the key properties of 4-bromo-2-(ethylideneamino)-3-methylaniline?
4-bromo-2-(ethylideneamino)-3-methylaniline has a molecular weight of 227.11 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(ethylideneamino)-3-methylaniline is sourced from PubChem (CID 177179765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).