(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride

C9H17Cl2NO — CID 67571488

IUPAC(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride
SMILESCc1cccc(CN)c1C.Cl.Cl.O
InChIInChI=1S/C9H13N.2ClH.H2O/c1-7-4-3-5-9(6-10)8(7)2;;;/h3-5H,6,10H2,1-2H3;2*1H;1H2
InChIKeyQAEZYIQWDLIBHY-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.78
Rot. Bonds1

About (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride

(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride (PubChem CID 67571488) has the molecular formula C9H17Cl2NO and a molecular weight of 226.15 g/mol. Its IUPAC name is (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride
PubChem CID67571488
Molecular FormulaC9H17Cl2NO
Molecular Weight226.15 g/mol
Exact Mass225.07
IUPAC Name(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride
SMILESCc1cccc(CN)c1C.Cl.Cl.O
InChIInChI=1S/C9H13N.2ClH.H2O/c1-7-4-3-5-9(6-10)8(7)2;;;/h3-5H,6,10H2,1-2H3;2*1H;1H2
InChIKeyQAEZYIQWDLIBHY-UHFFFAOYSA-N
XLogP1.78
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206
(8-methylnaphthalen-1-yl)methanamine
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acetylene;1-ethyl-2,3-dimethylbenzene
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[3-(aminomethyl)-2-methylphenyl]methanesulfonamide;hydrochloride
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1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
CID 175387525
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
(3-methyl-2-phosphanyloxyphenyl)methanamine
CID 143384001
(3-ethenyl-2-methylphenyl)methanamine
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1-ethyl-2,3-dimethylbenzene;1-ethyl-2-methylbenzene
CID 158943282

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride?
The IUPAC name of (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride (CID 67571488) is (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride.
What is the SMILES notation for (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride?
The canonical SMILES for (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride is Cc1cccc(CN)c1C.Cl.Cl.O.
What is the InChIKey of (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride?
The InChIKey is QAEZYIQWDLIBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.2ClH.H2O/c1-7-4-3-5-9(6-10)8(7)2;;;/h3-5H,6,10H2,1-2H3;2*1H;1H2.
What are the key properties of (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride?
(2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride has a molecular weight of 226.15 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)methanamine;hydrate;dihydrochloride is sourced from PubChem (CID 67571488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).