2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride

C12H20ClNO — CID 171200975

IUPAC2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)CC[C@@H](N)c1ccccc1O.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)7-8-11(13)10-5-3-4-6-12(10)14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCAIKGQRWTWSMMQ-RFVHGSKJSA-N
MW229.75 g/mol
LogP3.25
Rot. Bonds4

About 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride

2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride (PubChem CID 171200975) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
PubChem CID171200975
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
SMILESCC(C)CC[C@@H](N)c1ccccc1O.Cl
InChIInChI=1S/C12H19NO.ClH/c1-9(2)7-8-11(13)10-5-3-4-6-12(10)14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCAIKGQRWTWSMMQ-RFVHGSKJSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
(1R)-1-(2-fluorophenyl)-4-methylpentan-1-amine
CID 94457975
4-amino-4-(2-hydroxyphenyl)butanamide;hydrochloride
CID 66653312
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
2-(1-amino-2-fluoroethyl)phenol
CID 83815442
2-(1,6-diaminohexyl)phenol
CID 19366084
(1S)-4-methyl-1-phenylpentan-1-amine
CID 28780030

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride (CID 171200975) is 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride is CC(C)CC[C@@H](N)c1ccccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride?
The InChIKey is CAIKGQRWTWSMMQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-9(2)7-8-11(13)10-5-3-4-6-12(10)14;/h3-6,9,11,14H,7-8,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride?
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride is sourced from PubChem (CID 171200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).