2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile

C14H18ClN3O — CID 104816463

IUPAC2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESCOc1cccc(Cl)c1C(C#N)N1CCCNCC1
InChIInChI=1S/C14H18ClN3O/c1-19-13-5-2-4-11(15)14(13)12(10-16)18-8-3-6-17-7-9-18/h2,4-5,12,17H,3,6-9H2,1H3
InChIKeyFLDOFFHKOLOHSR-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.21
Rot. Bonds3

About 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile

2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile (PubChem CID 104816463) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
PubChem CID104816463
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
SMILESCOc1cccc(Cl)c1C(C#N)N1CCCNCC1
InChIInChI=1S/C14H18ClN3O/c1-19-13-5-2-4-11(15)14(13)12(10-16)18-8-3-6-17-7-9-18/h2,4-5,12,17H,3,6-9H2,1H3
InChIKeyFLDOFFHKOLOHSR-UHFFFAOYSA-N
XLogP2.21
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-methoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 113456484
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[(1S)-1-(2,6-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274848
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile (CID 104816463) is 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile is COc1cccc(Cl)c1C(C#N)N1CCCNCC1.
What is the InChIKey of 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
The InChIKey is FLDOFFHKOLOHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-19-13-5-2-4-11(15)14(13)12(10-16)18-8-3-6-17-7-9-18/h2,4-5,12,17H,3,6-9H2,1H3.
What are the key properties of 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile?
2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile has a molecular weight of 279.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetonitrile is sourced from PubChem (CID 104816463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).