1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine

C13H21ClN2O — CID 116934028

IUPAC1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCCOc1ccc(C(N)C(C)CCN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-3-17-12-5-4-10(8-11(12)14)13(16)9(2)6-7-15/h4-5,8-9,13H,3,6-7,15-16H2,1-2H3
InChIKeyAXJOCZKGDFWEHY-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.72
Rot. Bonds6

About 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine

1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine (PubChem CID 116934028) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
PubChem CID116934028
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCCOc1ccc(C(N)C(C)CCN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-3-17-12-5-4-10(8-11(12)14)13(16)9(2)6-7-15/h4-5,8-9,13H,3,6-7,15-16H2,1-2H3
InChIKeyAXJOCZKGDFWEHY-UHFFFAOYSA-N
XLogP2.72
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948719
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropan-1-amine
CID 116947040
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
1-(3-chloro-4-ethoxyphenyl)-N'-ethylethane-1,2-diamine
CID 116934896
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
1-(4-ethoxy-3-methylphenyl)propane-1,3-diamine
CID 116932779

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine (CID 116934028) is 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine is CCOc1ccc(C(N)C(C)CCN)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is AXJOCZKGDFWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-3-17-12-5-4-10(8-11(12)14)13(16)9(2)6-7-15/h4-5,8-9,13H,3,6-7,15-16H2,1-2H3.
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine?
1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 116934028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).