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

C12H17ClN2O — CID 114465194

IUPAC4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
SMILESC=C(C)COCCNc1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,15H,1,5-6,8,14H2,2H3
InChIKeyDPTZHZDNGKAGIJ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.93
Rot. Bonds6

About 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine

4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine (PubChem CID 114465194) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
PubChem CID114465194
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
SMILESC=C(C)COCCNc1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,15H,1,5-6,8,14H2,2H3
InChIKeyDPTZHZDNGKAGIJ-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

1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328
4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178
4-chloro-1-N-(3-ethoxypropyl)benzene-1,2-diamine
CID 28904711
3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465166
2-[2-(2-amino-5-chloroanilino)ethoxy]ethanol
CID 115468899
4-chloro-1-N-(2-cyclohexyloxyethyl)benzene-1,2-diamine
CID 63826034
N-(2-amino-4-chlorophenyl)-2-(3,3-dimethylbutoxy)acetamide
CID 66234702
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
4-chloro-2-(2,4-dichlorophenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
CID 133366350
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine (CID 114465194) is 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine is C=C(C)COCCNc1ccc(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
The InChIKey is DPTZHZDNGKAGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,15H,1,5-6,8,14H2,2H3.
What are the key properties of 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine?
4-chloro-1-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 4-chloro-1-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114465194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).