4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol

C13H18ClNO — CID 102861348

IUPAC4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol
SMILESOc1ccc(CN(CCCl)C2CCC2)cc1
InChIInChI=1S/C13H18ClNO/c14-8-9-15(12-2-1-3-12)10-11-4-6-13(16)7-5-11/h4-7,12,16H,1-3,8-10H2
InChIKeyWGNTYOGMPDGCMB-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.99
Rot. Bonds5

About 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol

4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol (PubChem CID 102861348) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol
PubChem CID102861348
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol
SMILESOc1ccc(CN(CCCl)C2CCC2)cc1
InChIInChI=1S/C13H18ClNO/c14-8-9-15(12-2-1-3-12)10-11-4-6-13(16)7-5-11/h4-7,12,16H,1-3,8-10H2
InChIKeyWGNTYOGMPDGCMB-UHFFFAOYSA-N
XLogP2.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-((Dimethylamino)methyl)phenol
CID 32895
4-[(Cyclohexylamino)methyl]phenol
CID 407434
4-{[Cyclohexyl(methyl)amino]methyl}phenol
CID 783013
Phenol, p-(alpha-(dimethylamino)phenethyl)-, hydrochloride
CID 3022054
4-[[Bis(2-hydroxyethyl)amino]methyl]phenol
CID 53301990
4-[(Cyclohexylamino)methyl]phenol;hydrochloride
CID 2939085
4-[(Butylamino)methyl]phenol
CID 12285056
Ammonium, (alpha-ethyl-p-hydroxybenzyl)trimethyl-, iodide
CID 3026626
4-[(Cyclopropylamino)methyl]phenol
CID 16776261
4-[(Methylamino)methyl]phenol hydrochloride
CID 44118465
4-(2-Diethylamino-1-methylene-propyl)-phenol
CID 10858078
Cambridge id 5349436
CID 3702824

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol?
The IUPAC name of 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol (CID 102861348) is 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol.
What is the SMILES notation for 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol?
The canonical SMILES for 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol is Oc1ccc(CN(CCCl)C2CCC2)cc1.
What is the InChIKey of 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol?
The InChIKey is WGNTYOGMPDGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-8-9-15(12-2-1-3-12)10-11-4-6-13(16)7-5-11/h4-7,12,16H,1-3,8-10H2.
What are the key properties of 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol?
4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol has a molecular weight of 239.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol is sourced from PubChem (CID 102861348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).