2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol

C12H20N2O2 — CID 171222237

IUPAC2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@@H](N)CCCCN)c1
InChIInChI=1S/C12H20N2O2/c1-16-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13/h5-6,8,11,15H,2-4,7,13-14H2,1H3/t11-/m0/s1
InChIKeyVGBXHPWZPKRONE-NSHDSACASA-N
MW224.30 g/mol
LogP1.53
Rot. Bonds6

About 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol

2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol (PubChem CID 171222237) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
PubChem CID171222237
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@@H](N)CCCCN)c1
InChIInChI=1S/C12H20N2O2/c1-16-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13/h5-6,8,11,15H,2-4,7,13-14H2,1H3/t11-/m0/s1
InChIKeyVGBXHPWZPKRONE-NSHDSACASA-N
XLogP1.53
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
CID 171312960
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
2-[1-[3-aminopropyl(methyl)amino]ethyl]-4-methoxyphenol
CID 115318691
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol?
The IUPAC name of 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol (CID 171222237) is 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol is COc1ccc(O)c([C@@H](N)CCCCN)c1.
What is the InChIKey of 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol?
The InChIKey is VGBXHPWZPKRONE-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2O2/c1-16-9-5-6-12(15)10(8-9)11(14)4-2-3-7-13/h5-6,8,11,15H,2-4,7,13-14H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol?
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol has a molecular weight of 224.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol is sourced from PubChem (CID 171222237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).