3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol

C13H20ClNO — CID 115625573

IUPAC3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
SMILESCC(C)(C)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C13H20ClNO/c1-13(2,3)7-8-15-9-10-11(14)5-4-6-12(10)16/h4-6,15-16H,7-9H2,1-3H3
InChIKeyOLJCGYLQKLIURI-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.57
Rot. Bonds4

About 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol

3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol (PubChem CID 115625573) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
PubChem CID115625573
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
SMILESCC(C)(C)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C13H20ClNO/c1-13(2,3)7-8-15-9-10-11(14)5-4-6-12(10)16/h4-6,15-16H,7-9H2,1-3H3
InChIKeyOLJCGYLQKLIURI-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.57
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'}

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Related Compounds

3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
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N-[(2,6-dichlorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226497
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
CID 113409648
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol (CID 115625573) is 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol is CC(C)(C)CCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol?
The InChIKey is OLJCGYLQKLIURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-13(2,3)7-8-15-9-10-11(14)5-4-6-12(10)16/h4-6,15-16H,7-9H2,1-3H3.
What are the key properties of 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol?
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol has a molecular weight of 241.76 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol is sourced from PubChem (CID 115625573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).