(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride

C13H20ClNO — CID 171242964

IUPAC(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCc1ccccc1[C@@H](N)C1CCOCC1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-10-4-2-3-5-12(10)13(14)11-6-8-15-9-7-11;/h2-5,11,13H,6-9,14H2,1H3;1H/t13-;/m0./s1
InChIKeyDZHSSALWUPLFAL-ZOWNYOTGSA-N
MW241.76 g/mol
LogP2.84
Rot. Bonds2

About (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171242964) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171242964
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCc1ccccc1[C@@H](N)C1CCOCC1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-10-4-2-3-5-12(10)13(14)11-6-8-15-9-7-11;/h2-5,11,13H,6-9,14H2,1H3;1H/t13-;/m0./s1
InChIKeyDZHSSALWUPLFAL-ZOWNYOTGSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2,3-dimethylphenyl)-(oxan-4-yl)methanamine
CID 131424754
(2-tert-butylphenyl)-(oxan-4-yl)methanamine
CID 115856077
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
(2-fluorophenyl)-(oxan-4-yl)methanamine
CID 63934888
(S)-naphthalen-1-yl(oxan-4-yl)methanamine;hydrochloride
CID 171243613
(R)-(3-fluoro-2-methylphenyl)-(oxan-4-yl)methanamine
CID 131552715
(4-tert-butylcyclohexyl)-(2-methylphenyl)methanamine
CID 65402354
(S)-(2,3-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241038
3-amino-2-(2-methylphenyl)-1-(oxan-4-yl)propan-1-ol
CID 65186566
(2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915466
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
(R)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247730

Frequently Asked Questions

What is the IUPAC name of (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171242964) is (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride is Cc1ccccc1[C@@H](N)C1CCOCC1.Cl.
What is the InChIKey of (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is DZHSSALWUPLFAL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H19NO.ClH/c1-10-4-2-3-5-12(10)13(14)11-6-8-15-9-7-11;/h2-5,11,13H,6-9,14H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 241.76 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171242964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).