3-chloro-2-[(5-methylhexylamino)methyl]phenol

C14H22ClNO — CID 79002895

IUPAC3-chloro-2-[(5-methylhexylamino)methyl]phenol
SMILESCC(C)CCCCNCc1c(O)cccc1Cl
InChIInChI=1S/C14H22ClNO/c1-11(2)6-3-4-9-16-10-12-13(15)7-5-8-14(12)17/h5,7-8,11,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyKOIPDTSPHQVPHD-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.96
Rot. Bonds7

About 3-chloro-2-[(5-methylhexylamino)methyl]phenol

3-chloro-2-[(5-methylhexylamino)methyl]phenol (PubChem CID 79002895) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-2-[(5-methylhexylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(5-methylhexylamino)methyl]phenol
PubChem CID79002895
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-chloro-2-[(5-methylhexylamino)methyl]phenol
SMILESCC(C)CCCCNCc1c(O)cccc1Cl
InChIInChI=1S/C14H22ClNO/c1-11(2)6-3-4-9-16-10-12-13(15)7-5-8-14(12)17/h5,7-8,11,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyKOIPDTSPHQVPHD-UHFFFAOYSA-N
XLogP3.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[(5-methylhexylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669
3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
CID 78959809
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
2-[(4-methylpentylamino)methyl]phenol
CID 61044240
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
1-(2-chlorophenyl)-2-(5-methylhexylamino)ethanol
CID 113287471
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-methylhexylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(5-methylhexylamino)methyl]phenol (CID 79002895) is 3-chloro-2-[(5-methylhexylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(5-methylhexylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(5-methylhexylamino)methyl]phenol is CC(C)CCCCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(5-methylhexylamino)methyl]phenol?
The InChIKey is KOIPDTSPHQVPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)6-3-4-9-16-10-12-13(15)7-5-8-14(12)17/h5,7-8,11,16-17H,3-4,6,9-10H2,1-2H3.
What are the key properties of 3-chloro-2-[(5-methylhexylamino)methyl]phenol?
3-chloro-2-[(5-methylhexylamino)methyl]phenol has a molecular weight of 255.79 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-methylhexylamino)methyl]phenol is sourced from PubChem (CID 79002895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).