7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C17H24N2O — CID 82247703

IUPAC7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCN(C)C1(C#N)CCCOc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H24N2O/c1-16(2,3)13-7-8-15-14(11-13)17(12-18,19(4)5)9-6-10-20-15/h7-8,11H,6,9-10H2,1-5H3
InChIKeyWEWTYNBQPPZJKA-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.44
Rot. Bonds1

About 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82247703) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82247703
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCN(C)C1(C#N)CCCOc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H24N2O/c1-16(2,3)13-7-8-15-14(11-13)17(12-18,19(4)5)9-6-10-20-15/h7-8,11H,6,9-10H2,1-5H3
InChIKeyWEWTYNBQPPZJKA-UHFFFAOYSA-N
XLogP3.44
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244240
6-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 177284637
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
CID 102329639
7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247503
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]but-3-en-2-ol
CID 57106705
5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247700
8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 15754865

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82247703) is 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is CN(C)C1(C#N)CCCOc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is WEWTYNBQPPZJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16(2,3)13-7-8-15-14(11-13)17(12-18,19(4)5)9-6-10-20-15/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82247703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).