1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine

C11H17ClN2O — CID 66517966

IUPAC1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine
SMILESCCOc1c(C)cc(C(N)CN)cc1Cl
InChIInChI=1S/C11H17ClN2O/c1-3-15-11-7(2)4-8(5-9(11)12)10(14)6-13/h4-5,10H,3,6,13-14H2,1-2H3
InChIKeyWHGGWUYTXQFEPR-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine

1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine (PubChem CID 66517966) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine
PubChem CID66517966
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine
SMILESCCOc1c(C)cc(C(N)CN)cc1Cl
InChIInChI=1S/C11H17ClN2O/c1-3-15-11-7(2)4-8(5-9(11)12)10(14)6-13/h4-5,10H,3,6,13-14H2,1-2H3
InChIKeyWHGGWUYTXQFEPR-UHFFFAOYSA-N
XLogP2.01
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-ethoxy-5-ethylphenyl)ethane-1,2-diamine
CID 170894996
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
2-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783199
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
2-amino-1-(3-chloro-2-ethoxy-5-methylphenyl)ethanol
CID 83893998
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
CID 83940614

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine (CID 66517966) is 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine is CCOc1c(C)cc(C(N)CN)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine?
The InChIKey is WHGGWUYTXQFEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-3-15-11-7(2)4-8(5-9(11)12)10(14)6-13/h4-5,10H,3,6,13-14H2,1-2H3.
What are the key properties of 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine?
1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine has a molecular weight of 228.72 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).