2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride

C21H36ClNO — CID 44531476

IUPAC2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C21H35NO.ClH/c1-20(2,3)15-21(4,5)17-11-12-19(23)16(13-17)14-22-18-9-7-6-8-10-18;/h11-13,18,22-23H,6-10,14-15H2,1-5H3;1H
InChIKeyOHWKHKGBHFNTHG-UHFFFAOYSA-N
MW353.98 g/mol
LogP5.95
Rot. Bonds5

About 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride

2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride (PubChem CID 44531476) has the molecular formula C21H36ClNO and a molecular weight of 353.98 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride
PubChem CID44531476
Molecular FormulaC21H36ClNO
Molecular Weight353.98 g/mol
Exact Mass353.25
IUPAC Name2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C21H35NO.ClH/c1-20(2,3)15-21(4,5)17-11-12-19(23)16(13-17)14-22-18-9-7-6-8-10-18;/h11-13,18,22-23H,6-10,14-15H2,1-5H3;1H
InChIKeyOHWKHKGBHFNTHG-UHFFFAOYSA-N
XLogP5.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.98
LogP ≤ 55.95
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-Phenylethyl)amino]methyl}phenol
CID 3669487
Bialamicol
CID 10304
LY 231617
CID 3968
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CID 23616896
4,4'-(1-Methylethylidene)bis(2,6-bis((dimethylamino)methyl)phenol
CID 167520
2-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}amino)methyl]phenol
CID 3706362
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
CID 16037872
2-(1-Azepanylmethyl)-4-{1-[3-(1-azepanylmethyl)-4-hydroxyphenyl]-1-methylethyl}phenol
CID 44460434
GNF-Pf-5310
CID 241056
2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
CID 5473838
4-Tert-butyl-2,6-bis((dimethylamino)methyl)phenol
CID 223214
(1,1'-Biphenyl)-4-ol, 3-(1-piperidinylmethyl)-
CID 48128

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride?
The IUPAC name of 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride (CID 44531476) is 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride is CC(C)(C)CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride?
The InChIKey is OHWKHKGBHFNTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO.ClH/c1-20(2,3)15-21(4,5)17-11-12-19(23)16(13-17)14-22-18-9-7-6-8-10-18;/h11-13,18,22-23H,6-10,14-15H2,1-5H3;1H.
What are the key properties of 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride?
2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride has a molecular weight of 353.98 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;hydrochloride is sourced from PubChem (CID 44531476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).