4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol

C13H21ClN2O — CID 62636256

IUPAC4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
SMILESCC(C)N(C)CCNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H21ClN2O/c1-10(2)16(3)7-6-15-9-11-8-12(14)4-5-13(11)17/h4-5,8,10,15,17H,6-7,9H2,1-3H3
InChIKeyHQMHLBZTAMWWNB-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.48
Rot. Bonds6

About 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol

4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol (PubChem CID 62636256) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
PubChem CID62636256
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
SMILESCC(C)N(C)CCNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H21ClN2O/c1-10(2)16(3)7-6-15-9-11-8-12(14)4-5-13(11)17/h4-5,8,10,15,17H,6-7,9H2,1-3H3
InChIKeyHQMHLBZTAMWWNB-UHFFFAOYSA-N
XLogP2.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 63325666
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
CID 60981639
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
N'-methyl-N'-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]ethane-1,2-diamine
CID 62635925
[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenyl]methanol
CID 113365785
4-chloro-2-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]phenol
CID 103743359

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol (CID 62636256) is 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol is CC(C)N(C)CCNCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol?
The InChIKey is HQMHLBZTAMWWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10(2)16(3)7-6-15-9-11-8-12(14)4-5-13(11)17/h4-5,8,10,15,17H,6-7,9H2,1-3H3.
What are the key properties of 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol?
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol has a molecular weight of 256.78 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol is sourced from PubChem (CID 62636256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).