2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride

C11H19ClN2O — CID 171212396

IUPAC2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CCCN)c(O)c1.Cl
InChIInChI=1S/C11H18N2O.ClH/c1-8-4-5-9(11(14)7-8)10(13)3-2-6-12;/h4-5,7,10,14H,2-3,6,12-13H2,1H3;1H/t10-;/m1./s1
InChIKeyPNTUUHCFTZMGIE-HNCPQSOCSA-N
MW230.74 g/mol
LogP1.86
Rot. Bonds4

About 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride

2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride (PubChem CID 171212396) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
PubChem CID171212396
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)CCCN)c(O)c1.Cl
InChIInChI=1S/C11H18N2O.ClH/c1-8-4-5-9(11(14)7-8)10(13)3-2-6-12;/h4-5,7,10,14H,2-3,6,12-13H2,1H3;1H/t10-;/m1./s1
InChIKeyPNTUUHCFTZMGIE-HNCPQSOCSA-N
XLogP1.86
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
2-[(1R)-3-amino-1-hydroxypropyl]-5-methylphenol
CID 96744848
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
(1R)-1-(2-fluoro-5-methylphenyl)butane-1,4-diamine
CID 171204011
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride (CID 171212396) is 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride is Cc1ccc([C@H](N)CCCN)c(O)c1.Cl.
What is the InChIKey of 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride?
The InChIKey is PNTUUHCFTZMGIE-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H18N2O.ClH/c1-8-4-5-9(11(14)7-8)10(13)3-2-6-12;/h4-5,7,10,14H,2-3,6,12-13H2,1H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride?
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride has a molecular weight of 230.74 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171212396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).