4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride

C15H28Cl2N2 — CID 170889803

IUPAC4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride
SMILESCCC(N)CC(CC(C)N)c1cccc(C)c1.Cl.Cl
InChIInChI=1S/C15H26N2.2ClH/c1-4-15(17)10-14(9-12(3)16)13-7-5-6-11(2)8-13;;/h5-8,12,14-15H,4,9-10,16-17H2,1-3H3;2*1H
InChIKeyYMJQPIIQWPXCHL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.79
Rot. Bonds6

About 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride

4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride (PubChem CID 170889803) has the molecular formula C15H28Cl2N2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride
PubChem CID170889803
Molecular FormulaC15H28Cl2N2
Molecular Weight307.31 g/mol
Exact Mass306.16
IUPAC Name4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride
SMILESCCC(N)CC(CC(C)N)c1cccc(C)c1.Cl.Cl
InChIInChI=1S/C15H26N2.2ClH/c1-4-15(17)10-14(9-12(3)16)13-7-5-6-11(2)8-13;;/h5-8,12,14-15H,4,9-10,16-17H2,1-3H3;2*1H
InChIKeyYMJQPIIQWPXCHL-UHFFFAOYSA-N
XLogP3.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylphenyl)pentan-2-amine
CID 64719404
5-(3-chlorophenyl)nonane-3,7-diamine
CID 170889684
3-(3-methylphenyl)pentan-1-amine
CID 82074944
1-N,1-N-dimethyl-1-(3-methylphenyl)butane-1,3-diamine
CID 116904868
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
4-amino-3-(3-methylphenyl)hexan-1-ol
CID 66091951
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171249716
3-(3-methylphenyl)pentan-2-ol
CID 130543430
(2S)-3-amino-2-(3-methylphenyl)propan-1-ol
CID 86327369

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride?
The IUPAC name of 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride (CID 170889803) is 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride.
What is the SMILES notation for 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride?
The canonical SMILES for 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride is CCC(N)CC(CC(C)N)c1cccc(C)c1.Cl.Cl.
What is the InChIKey of 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride?
The InChIKey is YMJQPIIQWPXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2.2ClH/c1-4-15(17)10-14(9-12(3)16)13-7-5-6-11(2)8-13;;/h5-8,12,14-15H,4,9-10,16-17H2,1-3H3;2*1H.
What are the key properties of 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride?
4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride has a molecular weight of 307.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)octane-2,6-diamine;dihydrochloride is sourced from PubChem (CID 170889803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).