bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride

C18H28Cl2N2 — CID 134129357

IUPACbis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
SMILESCc1ccccc1[C@H](C)N.Cc1ccccc1[C@H](C)N.Cl.Cl
InChIInChI=1S/2C9H13N.2ClH/c2*1-7-5-3-4-6-9(7)8(2)10;;/h2*3-6,8H,10H2,1-2H3;2*1H/t2*8-;;/m00../s1
InChIKeyJBTCEHVYGFKOCK-OWJCAWTQSA-N
MW343.34 g/mol
LogP4.87
Rot. Bonds2

About bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride

bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride (PubChem CID 134129357) has the molecular formula C18H28Cl2N2 and a molecular weight of 343.34 g/mol. Its IUPAC name is bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride.

Molecular Properties

Compound Namebis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
PubChem CID134129357
Molecular FormulaC18H28Cl2N2
Molecular Weight343.34 g/mol
Exact Mass342.16
IUPAC Namebis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
SMILESCc1ccccc1[C@H](C)N.Cc1ccccc1[C@H](C)N.Cl.Cl
InChIInChI=1S/2C9H13N.2ClH/c2*1-7-5-3-4-6-9(7)8(2)10;;/h2*3-6,8H,10H2,1-2H3;2*1H/t2*8-;;/m00../s1
InChIKeyJBTCEHVYGFKOCK-OWJCAWTQSA-N
XLogP4.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
CID 171160093
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
2-(1-aminoethyl)-6-methylbenzonitrile;hydrochloride
CID 175574482
1-(8-methylnaphthalen-1-yl)ethanamine
CID 105441726
1-[2-methyl-5-(2-methylphenyl)phenyl]ethanamine
CID 115035167
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704
(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
2-(2-methylphenyl)propanamide;dihydrochloride
CID 162317897

Frequently Asked Questions

What is the IUPAC name of bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride?
The IUPAC name of bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride (CID 134129357) is bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride.
What is the SMILES notation for bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride?
The canonical SMILES for bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride is Cc1ccccc1[C@H](C)N.Cc1ccccc1[C@H](C)N.Cl.Cl.
What is the InChIKey of bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride?
The InChIKey is JBTCEHVYGFKOCK-OWJCAWTQSA-N. The full InChI is InChI=1S/2C9H13N.2ClH/c2*1-7-5-3-4-6-9(7)8(2)10;;/h2*3-6,8H,10H2,1-2H3;2*1H/t2*8-;;/m00../s1.
What are the key properties of bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride?
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride has a molecular weight of 343.34 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride is sourced from PubChem (CID 134129357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).