4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol

C13H20ClNO2 — CID 28726847

IUPAC4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
SMILESCC(C)OCCCNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H20ClNO2/c1-10(2)17-7-3-6-15-9-11-8-12(14)4-5-13(11)16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3
InChIKeyIKJLHWWIUXFFFN-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.95
Rot. Bonds7

About 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol

4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol (PubChem CID 28726847) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
PubChem CID28726847
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
SMILESCC(C)OCCCNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H20ClNO2/c1-10(2)17-7-3-6-15-9-11-8-12(14)4-5-13(11)16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3
InChIKeyIKJLHWWIUXFFFN-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.95
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

N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 62636256
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588313
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209034
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol (CID 28726847) is 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol is CC(C)OCCCNCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol?
The InChIKey is IKJLHWWIUXFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(2)17-7-3-6-15-9-11-8-12(14)4-5-13(11)16/h4-5,8,10,15-16H,3,6-7,9H2,1-2H3.
What are the key properties of 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol?
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol has a molecular weight of 257.76 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol is sourced from PubChem (CID 28726847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).