4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol

C18H22ClNO — CID 115621723

IUPAC4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
SMILESCC(C)(CCc1ccccc1)NCc1cc(Cl)ccc1O
InChIInChI=1S/C18H22ClNO/c1-18(2,11-10-14-6-4-3-5-7-14)20-13-15-12-16(19)8-9-17(15)21/h3-9,12,20-21H,10-11,13H2,1-2H3
InChIKeyRAVUBFAFQNXYNE-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.55
Rot. Bonds6

About 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol

4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol (PubChem CID 115621723) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
PubChem CID115621723
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
SMILESCC(C)(CCc1ccccc1)NCc1cc(Cl)ccc1O
InChIInChI=1S/C18H22ClNO/c1-18(2,11-10-14-6-4-3-5-7-14)20-13-15-12-16(19)8-9-17(15)21/h3-9,12,20-21H,10-11,13H2,1-2H3
InChIKeyRAVUBFAFQNXYNE-UHFFFAOYSA-N
XLogP4.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.55
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

3-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol
CID 115621741
N-[(3-chloro-4-methylphenyl)methyl]-2-methyl-4-phenylbutan-2-amine
CID 106817114
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
2-methyl-N-(3-methylbut-3-enyl)-4-phenylbutan-2-amine
CID 114448948
2-methyl-4-phenyl-N-(1,3-thiazol-5-ylmethyl)butan-2-amine
CID 115732424
4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
CID 43683485
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methylamino]acetamide
CID 60972560
[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
CID 123714049
N-[2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]acetamide
CID 103822680
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
CID 43688843
N-benzyl-1-(4-chlorophenyl)-2-methylpropan-2-amine
CID 134123288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol (CID 115621723) is 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol is CC(C)(CCc1ccccc1)NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol?
The InChIKey is RAVUBFAFQNXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-18(2,11-10-14-6-4-3-5-7-14)20-13-15-12-16(19)8-9-17(15)21/h3-9,12,20-21H,10-11,13H2,1-2H3.
What are the key properties of 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol?
4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol has a molecular weight of 303.83 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-methyl-4-phenylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 115621723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).