N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine

C13H21BrN2 — CID 114525227

IUPACN-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1cc(Br)ccc1NCCCN(C)C
InChIInChI=1S/C13H21BrN2/c1-4-11-10-12(14)6-7-13(11)15-8-5-9-16(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyPHTZSTXLGQYDQQ-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.38
Rot. Bonds6

About N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine

N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 114525227) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID114525227
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1cc(Br)ccc1NCCCN(C)C
InChIInChI=1S/C13H21BrN2/c1-4-11-10-12(14)6-7-13(11)15-8-5-9-16(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyPHTZSTXLGQYDQQ-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-bromo-2-ethyl-N-heptylaniline
CID 81292359
N-(5-bromo-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525087
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827
2-(4-bromo-2-ethylanilino)-N,N-dimethylacetamide
CID 80979820
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine (CID 114525227) is N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine is CCc1cc(Br)ccc1NCCCN(C)C.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is PHTZSTXLGQYDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-4-11-10-12(14)6-7-13(11)15-8-5-9-16(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine?
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 285.23 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 114525227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).