4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride

C12H21ClN2O — CID 171218216

IUPAC4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)cc(C)c1[C@@H](N)CCCN.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-8-6-10(15)7-9(2)12(8)11(14)4-3-5-13;/h6-7,11,15H,3-5,13-14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyBODJVLBCWLZGDM-MERQFXBCSA-N
MW244.77 g/mol
LogP2.17
Rot. Bonds4

About 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride

4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride (PubChem CID 171218216) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
PubChem CID171218216
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)cc(C)c1[C@@H](N)CCCN.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-8-6-10(15)7-9(2)12(8)11(14)4-3-5-13;/h6-7,11,15H,3-5,13-14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyBODJVLBCWLZGDM-MERQFXBCSA-N
XLogP2.17
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
CID 171198708
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
(1S)-1-(2,6-dimethylphenyl)pentane-1,5-diamine
CID 171223884
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride (CID 171218216) is 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride is Cc1cc(O)cc(C)c1[C@@H](N)CCCN.Cl.
What is the InChIKey of 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride?
The InChIKey is BODJVLBCWLZGDM-MERQFXBCSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-8-6-10(15)7-9(2)12(8)11(14)4-3-5-13;/h6-7,11,15H,3-5,13-14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride?
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 171218216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).