2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine

C11H17BrN2 — CID 174639511

IUPAC2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine
SMILESCCNc1cc(C)cc(NCC)c1Br
InChIInChI=1S/C11H17BrN2/c1-4-13-9-6-8(3)7-10(11(9)12)14-5-2/h6-7,13-14H,4-5H2,1-3H3
InChIKeyPANZWAXAKBPVNY-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.62
Rot. Bonds4

About 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine

2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine (PubChem CID 174639511) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine
PubChem CID174639511
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine
SMILESCCNc1cc(C)cc(NCC)c1Br
InChIInChI=1S/C11H17BrN2/c1-4-13-9-6-8(3)7-10(11(9)12)14-5-2/h6-7,13-14H,4-5H2,1-3H3
InChIKeyPANZWAXAKBPVNY-UHFFFAOYSA-N
XLogP3.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-ethyl-2-methylaniline
CID 23053407
N,2-diethyl-5-methylaniline;ethane
CID 143835073
2-N-ethyl-4-methyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 143741349
N-ethyl-3,5-dimethyl-2-propan-2-yloxyaniline
CID 82267547
3-(ethylamino)-5-methylphenol
CID 15404865
1-N,2-N-diethylbenzene-1,2-diamine;hydrochloride
CID 158225673
N,2-diethyl-4-methylaniline
CID 23348946
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
2-bromo-N-ethyl-5-iodoaniline
CID 130498441
N-ethyl-5-methyl-2-propan-2-yloxyaniline
CID 82263376
ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
2-bromo-N-ethylaniline;hydrobromide
CID 175521152

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine?
The IUPAC name of 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine (CID 174639511) is 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine?
The canonical SMILES for 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine is CCNc1cc(C)cc(NCC)c1Br.
What is the InChIKey of 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine?
The InChIKey is PANZWAXAKBPVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-4-13-9-6-8(3)7-10(11(9)12)14-5-2/h6-7,13-14H,4-5H2,1-3H3.
What are the key properties of 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine?
2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine has a molecular weight of 257.17 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,3-N-diethyl-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 174639511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).