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

C13H20ClNO — CID 103460689

IUPAC4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
SMILESCCC(C)(C)CNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H20ClNO/c1-4-13(2,3)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,15-16H,4,8-9H2,1-3H3
InChIKeyFEPQBOUYUJBQTI-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.57
Rot. Bonds5

About 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol

4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol (PubChem CID 103460689) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
PubChem CID103460689
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
SMILESCCC(C)(C)CNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H20ClNO/c1-4-13(2,3)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,15-16H,4,8-9H2,1-3H3
InChIKeyFEPQBOUYUJBQTI-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460580
4-chloro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]phenol
CID 66179486
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740291
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol (CID 103460689) is 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol is CCC(C)(C)CNCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol?
The InChIKey is FEPQBOUYUJBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-13(2,3)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,15-16H,4,8-9H2,1-3H3.
What are the key properties of 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol?
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol has a molecular weight of 241.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol is sourced from PubChem (CID 103460689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).