2-[(1R)-1,3-diaminopropyl]-4-methylphenol

C10H16N2O — CID 130972220

IUPAC2-[(1R)-1,3-diaminopropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N)CCN)c1
InChIInChI=1S/C10H16N2O/c1-7-2-3-10(13)8(6-7)9(12)4-5-11/h2-3,6,9,13H,4-5,11-12H2,1H3/t9-/m1/s1
InChIKeyNWMCFQBWKMRYPQ-SECBINFHSA-N
MW180.25 g/mol
LogP1.05
Rot. Bonds3

About 2-[(1R)-1,3-diaminopropyl]-4-methylphenol

2-[(1R)-1,3-diaminopropyl]-4-methylphenol (PubChem CID 130972220) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(1R)-1,3-diaminopropyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1R)-1,3-diaminopropyl]-4-methylphenol
PubChem CID130972220
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-[(1R)-1,3-diaminopropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N)CCN)c1
InChIInChI=1S/C10H16N2O/c1-7-2-3-10(13)8(6-7)9(12)4-5-11/h2-3,6,9,13H,4-5,11-12H2,1H3/t9-/m1/s1
InChIKeyNWMCFQBWKMRYPQ-SECBINFHSA-N
XLogP1.05
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.05
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)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1R)-3-amino-1-hydroxypropyl]-5-methylphenol
CID 96744848
(1R)-1-(2-fluoro-5-methylphenyl)butane-1,4-diamine
CID 171204011

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-diaminopropyl]-4-methylphenol?
The IUPAC name of 2-[(1R)-1,3-diaminopropyl]-4-methylphenol (CID 130972220) is 2-[(1R)-1,3-diaminopropyl]-4-methylphenol.
What is the SMILES notation for 2-[(1R)-1,3-diaminopropyl]-4-methylphenol?
The canonical SMILES for 2-[(1R)-1,3-diaminopropyl]-4-methylphenol is Cc1ccc(O)c([C@H](N)CCN)c1.
What is the InChIKey of 2-[(1R)-1,3-diaminopropyl]-4-methylphenol?
The InChIKey is NWMCFQBWKMRYPQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7-2-3-10(13)8(6-7)9(12)4-5-11/h2-3,6,9,13H,4-5,11-12H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1,3-diaminopropyl]-4-methylphenol?
2-[(1R)-1,3-diaminopropyl]-4-methylphenol has a molecular weight of 180.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,3-diaminopropyl]-4-methylphenol is sourced from PubChem (CID 130972220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).