(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine

C13H19NO — CID 82241430

IUPAC(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
SMILESCc1cccc2c1OCCCC2(C)CN
InChIInChI=1S/C13H19NO/c1-10-5-3-6-11-12(10)15-8-4-7-13(11,2)9-14/h3,5-6H,4,7-9,14H2,1-2H3
InChIKeyXWAQCFAJHKHSSB-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.38
Rot. Bonds1

About (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine

(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine (PubChem CID 82241430) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine.

Molecular Properties

Compound Name(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
PubChem CID82241430
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
SMILESCc1cccc2c1OCCCC2(C)CN
InChIInChI=1S/C13H19NO/c1-10-5-3-6-11-12(10)15-8-4-7-13(11,2)9-14/h3,5-6H,4,7-9,14H2,1-2H3
InChIKeyXWAQCFAJHKHSSB-UHFFFAOYSA-N
XLogP2.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methyl-2,3-dihydrochromen-4-yl)methanamine
CID 65408065
(5-methyl-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82243155
[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 94565802
[9-fluoro-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-yl]methanamine
CID 82251173
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
8-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105472206
3,7-dimethyl-3-phenyl-2H-1-benzofuran
CID 150065671
(8,9-dimethyl-5-morpholin-4-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82250689
4-(aminomethyl)-7,8-dimethyl-2,3-dihydrochromen-4-ol
CID 82077489
4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 146530690
(4-bromo-1-methyl-2,3-dihydroinden-1-yl)methanamine
CID 84728034
[1-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methanamine
CID 117338394

Frequently Asked Questions

What is the IUPAC name of (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine?
The IUPAC name of (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine (CID 82241430) is (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine.
What is the SMILES notation for (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine?
The canonical SMILES for (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine is Cc1cccc2c1OCCCC2(C)CN.
What is the InChIKey of (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine?
The InChIKey is XWAQCFAJHKHSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-5-3-6-11-12(10)15-8-4-7-13(11,2)9-14/h3,5-6H,4,7-9,14H2,1-2H3.
What are the key properties of (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine?
(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine has a molecular weight of 205.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine is sourced from PubChem (CID 82241430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).