3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine

C12H17ClN2O — CID 114465166

IUPAC3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
SMILESC=C(C)COCCNc1c(N)cccc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9(2)8-16-7-6-15-12-10(13)4-3-5-11(12)14/h3-5,15H,1,6-8,14H2,2H3
InChIKeyUMFIBOPQCFHWLE-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.93
Rot. Bonds6

About 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine

3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine (PubChem CID 114465166) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
PubChem CID114465166
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
SMILESC=C(C)COCCNc1c(N)cccc1Cl
InChIInChI=1S/C12H17ClN2O/c1-9(2)8-16-7-6-15-12-10(13)4-3-5-11(12)14/h3-5,15H,1,6-8,14H2,2H3
InChIKeyUMFIBOPQCFHWLE-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465194
4-(2-amino-6-chloroanilino)butan-2-ol
CID 64927863
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
3-chloro-2-N-(2-cyclohexyloxyethyl)benzene-1,2-diamine
CID 63823896
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
2-N-(2-ethoxyethyl)-3-methylbenzene-1,2-diamine
CID 115550147
3-N-[2-(2-methylprop-2-enoxy)ethyl]quinoxaline-2,3-diamine
CID 102987489
4-[(2-amino-6-chloroanilino)methyl]cyclohexan-1-ol
CID 106120080
3-chloro-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 29066258
3-(2-amino-6-chloroanilino)-2-methylpropane-1,2-diol
CID 66169895
6-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]pyridin-2-amine
CID 103768547
3,5,6-trichloro-N-[2-(2-methylprop-2-enoxy)ethyl]pyridin-2-amine
CID 106196882

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine (CID 114465166) is 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine is C=C(C)COCCNc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The InChIKey is UMFIBOPQCFHWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(2)8-16-7-6-15-12-10(13)4-3-5-11(12)14/h3-5,15H,1,6-8,14H2,2H3.
What are the key properties of 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine has a molecular weight of 240.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114465166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).