4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol

C13H22N2O — CID 171198700

IUPAC4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N)CCCCN
InChIInChI=1S/C13H22N2O/c1-9-7-11(16)8-10(2)13(9)12(15)5-3-4-6-14/h7-8,12,16H,3-6,14-15H2,1-2H3/t12-/m1/s1
InChIKeyVGVVGKBAOLKUTO-GFCCVEGCSA-N
MW222.33 g/mol
LogP2.14
Rot. Bonds5

About 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol

4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol (PubChem CID 171198700) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
PubChem CID171198700
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N)CCCCN
InChIInChI=1S/C13H22N2O/c1-9-7-11(16)8-10(2)13(9)12(15)5-3-4-6-14/h7-8,12,16H,3-6,14-15H2,1-2H3/t12-/m1/s1
InChIKeyVGVVGKBAOLKUTO-GFCCVEGCSA-N
XLogP2.14
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
CID 171198708
(1S)-1-(2,6-dimethylphenyl)pentane-1,5-diamine
CID 171223884
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol?
The IUPAC name of 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol (CID 171198700) is 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1[C@H](N)CCCCN.
What is the InChIKey of 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol?
The InChIKey is VGVVGKBAOLKUTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9-7-11(16)8-10(2)13(9)12(15)5-3-4-6-14/h7-8,12,16H,3-6,14-15H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol?
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol has a molecular weight of 222.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol is sourced from PubChem (CID 171198700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).