3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol

C17H20ClNO — CID 78959543

IUPAC3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
SMILESCC(C)C(NCc1c(O)cccc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClNO/c1-12(2)17(13-7-4-3-5-8-13)19-11-14-15(18)9-6-10-16(14)20/h3-10,12,17,19-20H,11H2,1-2H3
InChIKeyMMXFRJBZBITBTC-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.53
Rot. Bonds5

About 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol

3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol (PubChem CID 78959543) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
PubChem CID78959543
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
SMILESCC(C)C(NCc1c(O)cccc1Cl)c1ccccc1
InChIInChI=1S/C17H20ClNO/c1-12(2)17(13-7-4-3-5-8-13)19-11-14-15(18)9-6-10-16(14)20/h3-10,12,17,19-20H,11H2,1-2H3
InChIKeyMMXFRJBZBITBTC-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.53
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

N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 104815787
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol;hydrochloride
CID 51117351
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
(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-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol (CID 78959543) is 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol is CC(C)C(NCc1c(O)cccc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol?
The InChIKey is MMXFRJBZBITBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-12(2)17(13-7-4-3-5-8-13)19-11-14-15(18)9-6-10-16(14)20/h3-10,12,17,19-20H,11H2,1-2H3.
What are the key properties of 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol?
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol is sourced from PubChem (CID 78959543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).