1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile

C13H15ClN2O — CID 116942954

IUPAC1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(C(N)C2(C#N)CC2)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-2-17-11-4-3-9(7-10(11)14)12(16)13(8-15)5-6-13/h3-4,7,12H,2,5-6,16H2,1H3
InChIKeyXNNAVRNHXIZEFT-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.04
Rot. Bonds4

About 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile

1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116942954) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID116942954
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(C(N)C2(C#N)CC2)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-2-17-11-4-3-9(7-10(11)14)12(16)13(8-15)5-6-13/h3-4,7,12H,2,5-6,16H2,1H3
InChIKeyXNNAVRNHXIZEFT-UHFFFAOYSA-N
XLogP3.04
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropan-1-amine
CID 116947040
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
[1-(aminomethyl)cyclopropyl]-(3-chloro-4-methoxyphenyl)methanamine
CID 116943351
1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943715
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(3-chloro-4-ethoxyphenyl)-N'-ethylethane-1,2-diamine
CID 116934896
2-[1-[[4-(1-aminoethyl)-2-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 113389720
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile (CID 116942954) is 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile is CCOc1ccc(C(N)C2(C#N)CC2)cc1Cl.
What is the InChIKey of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is XNNAVRNHXIZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-17-11-4-3-9(7-10(11)14)12(16)13(8-15)5-6-13/h3-4,7,12H,2,5-6,16H2,1H3.
What are the key properties of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile?
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116942954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).