2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol

C16H27NO2 — CID 43731188

IUPAC2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(NC(C)(C)CC(C)(C)C)c1cc(O)ccc1O
InChIInChI=1S/C16H27NO2/c1-11(13-9-12(18)7-8-14(13)19)17-16(5,6)10-15(2,3)4/h7-9,11,17-19H,10H2,1-6H3
InChIKeyJNVHTYZLNUFMTI-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.96
Rot. Bonds4

About 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol

2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol (PubChem CID 43731188) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
PubChem CID43731188
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
SMILESCC(NC(C)(C)CC(C)(C)C)c1cc(O)ccc1O
InChIInChI=1S/C16H27NO2/c1-11(13-9-12(18)7-8-14(13)19)17-16(5,6)10-15(2,3)4/h7-9,11,17-19H,10H2,1-6H3
InChIKeyJNVHTYZLNUFMTI-UHFFFAOYSA-N
XLogP3.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Benzenediol, 2,5-bis((diethylamino)methyl)-
CID 94986
2,5-Bis((dimethylamino)methyl)hydroquinone
CID 95699
2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
2-[(Butylamino)methyl]phenol
CID 487839
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
CID 16037872
GNF-Pf-5310
CID 241056
4-Tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol
CID 241059
2,5-Bis[(cyclohexylamino)methyl]benzene-1,4-diol
CID 241217
2-((Phenethylamino)methyl)phenol
CID 278475
N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
2-[2-[(2-Hydroxyphenyl)methylamino]ethyl]phenol
CID 59917207
2-Cyclohexylaminomethyl-phenol
CID 408357

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol (CID 43731188) is 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol is CC(NC(C)(C)CC(C)(C)C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol?
The InChIKey is JNVHTYZLNUFMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(13-9-12(18)7-8-14(13)19)17-16(5,6)10-15(2,3)4/h7-9,11,17-19H,10H2,1-6H3.
What are the key properties of 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol?
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol has a molecular weight of 265.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43731188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).