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

C14H17ClN2O — CID 116943692

IUPAC1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(N)C2(C#N)CCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8,13H,2-3,6-7,17H2,1H3
InChIKeyMDUAANRGONWZLA-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.43
Rot. Bonds4

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

1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116943692) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116943692
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(N)C2(C#N)CCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8,13H,2-3,6-7,17H2,1H3
InChIKeyMDUAANRGONWZLA-UHFFFAOYSA-N
XLogP3.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116942954
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropan-1-amine
CID 116947040
1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943715
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958669
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
[1-(aminomethyl)cyclopropyl]-(3-chloro-4-methoxyphenyl)methanamine
CID 116943351
1-(3-chloro-4-ethoxyphenyl)-N'-ethylethane-1,2-diamine
CID 116934896
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile (CID 116943692) is 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile is CCOc1ccc(C(N)C2(C#N)CCC2)cc1Cl.
What is the InChIKey of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is MDUAANRGONWZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8,13H,2-3,6-7,17H2,1H3.
What are the key properties of 1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.43, 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]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116943692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).