5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C14H18N2O2 — CID 82244240

IUPAC5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCOc1ccc2c(c1)OCCCC2(C#N)N(C)C
InChIInChI=1S/C14H18N2O2/c1-16(2)14(10-15)7-4-8-18-13-9-11(17-3)5-6-12(13)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyNFWRHQQZGCFIKT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.15
Rot. Bonds2

About 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82244240) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82244240
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCOc1ccc2c(c1)OCCCC2(C#N)N(C)C
InChIInChI=1S/C14H18N2O2/c1-16(2)14(10-15)7-4-8-18-13-9-11(17-3)5-6-12(13)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyNFWRHQQZGCFIKT-UHFFFAOYSA-N
XLogP2.15
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82243199
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247703
2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
CID 82248813
7-methoxyspiro[2,3-dihydrochromene-4,3'-2H-isoindole]-1'-one
CID 72947320
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
7-methoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105494118
8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247937
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79248307
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82244240) is 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is COc1ccc2c(c1)OCCCC2(C#N)N(C)C.
What is the InChIKey of 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is NFWRHQQZGCFIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)14(10-15)7-4-8-18-13-9-11(17-3)5-6-12(13)14/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82244240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).