3-chloro-2-[(2-ethylhexylamino)methyl]phenol

C15H24ClNO — CID 113276487

IUPAC3-chloro-2-[(2-ethylhexylamino)methyl]phenol
SMILESCCCCC(CC)CNCc1c(O)cccc1Cl
InChIInChI=1S/C15H24ClNO/c1-3-5-7-12(4-2)10-17-11-13-14(16)8-6-9-15(13)18/h6,8-9,12,17-18H,3-5,7,10-11H2,1-2H3
InChIKeyIXIWLRYDKRFTIS-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.35
Rot. Bonds8

About 3-chloro-2-[(2-ethylhexylamino)methyl]phenol

3-chloro-2-[(2-ethylhexylamino)methyl]phenol (PubChem CID 113276487) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-chloro-2-[(2-ethylhexylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2-ethylhexylamino)methyl]phenol
PubChem CID113276487
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name3-chloro-2-[(2-ethylhexylamino)methyl]phenol
SMILESCCCCC(CC)CNCc1c(O)cccc1Cl
InChIInChI=1S/C15H24ClNO/c1-3-5-7-12(4-2)10-17-11-13-14(16)8-6-9-15(13)18/h6,8-9,12,17-18H,3-5,7,10-11H2,1-2H3
InChIKeyIXIWLRYDKRFTIS-UHFFFAOYSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.35
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-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299
3-chloro-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenol
CID 103731573
N-[(2,3-dimethylphenyl)methyl]-2-ethylhexan-1-amine
CID 55027033
2-[(2-ethylhexylamino)methyl]-6-methylpyridin-3-ol
CID 78928568
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
2-ethyl-N-[(6-methyl-2-pyridinyl)methyl]hexan-1-amine
CID 62323894
2,6-dibromo-4-[(2-ethylhexylamino)methyl]phenol
CID 103602726
(2S)-2-ethyl-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 7036530

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-ethylhexylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2-ethylhexylamino)methyl]phenol (CID 113276487) is 3-chloro-2-[(2-ethylhexylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2-ethylhexylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2-ethylhexylamino)methyl]phenol is CCCCC(CC)CNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-ethylhexylamino)methyl]phenol?
The InChIKey is IXIWLRYDKRFTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-3-5-7-12(4-2)10-17-11-13-14(16)8-6-9-15(13)18/h6,8-9,12,17-18H,3-5,7,10-11H2,1-2H3.
What are the key properties of 3-chloro-2-[(2-ethylhexylamino)methyl]phenol?
3-chloro-2-[(2-ethylhexylamino)methyl]phenol has a molecular weight of 269.82 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-ethylhexylamino)methyl]phenol is sourced from PubChem (CID 113276487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).