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

C12H21ClN2O — CID 171202303

IUPAC2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@H](N)CCCCN)c1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13;/h5-6,8,11,15H,2-4,7,13-14H2,1H3;1H/t11-;/m1./s1
InChIKeyZZZVMHFZBAMVDG-RFVHGSKJSA-N
MW244.77 g/mol
LogP2.25
Rot. Bonds5

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

2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride (PubChem CID 171202303) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
PubChem CID171202303
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@H](N)CCCCN)c1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13;/h5-6,8,11,15H,2-4,7,13-14H2,1H3;1H/t11-;/m1./s1
InChIKeyZZZVMHFZBAMVDG-RFVHGSKJSA-N
XLogP2.25
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
2-(1,6-diaminohexyl)phenol
CID 19366084
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
(1R)-1-(2-fluoro-5-methylphenyl)butane-1,4-diamine
CID 171204011
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride (CID 171202303) is 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride is Cc1ccc(O)c([C@H](N)CCCCN)c1.Cl.
What is the InChIKey of 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride?
The InChIKey is ZZZVMHFZBAMVDG-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13;/h5-6,8,11,15H,2-4,7,13-14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride?
2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride is sourced from PubChem (CID 171202303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).