(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride

C12H18ClNO — CID 134205962

IUPAC(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride
SMILESCc1ccc2c(c1)[C@H](N)[C@@H](C)COC2.Cl
InChIInChI=1S/C12H17NO.ClH/c1-8-3-4-10-7-14-6-9(2)12(13)11(10)5-8;/h3-5,9,12H,6-7,13H2,1-2H3;1H/t9-,12+;/m0./s1
InChIKeyMAAZNLBVPNKHSD-PKKHVXKMSA-N
MW227.73 g/mol
LogP2.58
Rot. Bonds

About (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride

(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride (PubChem CID 134205962) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride.

Molecular Properties

Compound Name(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride
PubChem CID134205962
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride
SMILESCc1ccc2c(c1)[C@H](N)[C@@H](C)COC2.Cl
InChIInChI=1S/C12H17NO.ClH/c1-8-3-4-10-7-14-6-9(2)12(13)11(10)5-8;/h3-5,9,12H,6-7,13H2,1-2H3;1H/t9-,12+;/m0./s1
InChIKeyMAAZNLBVPNKHSD-PKKHVXKMSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride with MolForge

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Related Compounds

(4S)-4,6-dimethyl-3,4-dihydro-1H-isochromene
CID 134221484
(1R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 130738908
N,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
CID 134221166
N,N,7-trimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
CID 134221144
6-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 50988168
(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223128
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
6-methyl-2,3-dihydro-1H-isoindol-1-amine
CID 20773265
(4S)-3',6-dimethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 103565913
N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148719
5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737114
(3R)-3,4,7-trimethyl-3,4-dihydro-1H-isochromene
CID 134228164

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride?
The IUPAC name of (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride (CID 134205962) is (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride.
What is the SMILES notation for (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride?
The canonical SMILES for (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride is Cc1ccc2c(c1)[C@H](N)[C@@H](C)COC2.Cl.
What is the InChIKey of (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride?
The InChIKey is MAAZNLBVPNKHSD-PKKHVXKMSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-8-3-4-10-7-14-6-9(2)12(13)11(10)5-8;/h3-5,9,12H,6-7,13H2,1-2H3;1H/t9-,12+;/m0./s1.
What are the key properties of (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride?
(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride has a molecular weight of 227.73 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride is sourced from PubChem (CID 134205962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).