2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride

C17H22ClNO — CID 51117351

IUPAC2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
SMILESCC(C)C(NCc1ccccc1O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-13(2)17(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)19;/h3-11,13,17-19H,12H2,1-2H3;1H
InChIKeyKRTVMHLBGIVCBQ-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.30
Rot. Bonds5

About 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride

2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride (PubChem CID 51117351) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
PubChem CID51117351
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
SMILESCC(C)C(NCc1ccccc1O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-13(2)17(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)19;/h3-11,13,17-19H,12H2,1-2H3;1H
InChIKeyKRTVMHLBGIVCBQ-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.30
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

2-[[[1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]phenol
CID 43103836
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
2-[(1-aminoethylamino)methyl]phenol
CID 67733562
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
(1R)-2-methyl-N-(2-methylpropyl)-1-phenylpropan-1-amine
CID 93027510
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 60858501
(1S)-2-methyl-1-phenyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 124823553
(2S)-1-[[(1S)-2-methyl-1-phenylpropyl]amino]propan-2-ol
CID 93288190
1-[(2-methyl-1-phenylpropyl)amino]propan-2-ol
CID 43776294
2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 43225616
2-[[[(1R,2R)-2-[(2-hydroxy-5-phenylphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]-4-phenylphenol
CID 102469425

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride (CID 51117351) is 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride is CC(C)C(NCc1ccccc1O)c1ccccc1.Cl.
What is the InChIKey of 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride?
The InChIKey is KRTVMHLBGIVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-13(2)17(14-8-4-3-5-9-14)18-12-15-10-6-7-11-16(15)19;/h3-11,13,17-19H,12H2,1-2H3;1H.
What are the key properties of 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride?
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride is sourced from PubChem (CID 51117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).