(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene

C13H18Cl2O — CID 21316533

IUPAC(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene
SMILESCC(C)OC(C)(C)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C13H18Cl2O/c1-10(2)16-12(3,4)13(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyACYVECMPBOKCFK-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.52
Rot. Bonds4

About (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene

(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene (PubChem CID 21316533) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene.

Molecular Properties

Compound Name(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene
PubChem CID21316533
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene
SMILESCC(C)OC(C)(C)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C13H18Cl2O/c1-10(2)16-12(3,4)13(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyACYVECMPBOKCFK-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene 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

1,1,1-trichloro-2-methyl-2-propan-2-yloxypropane
CID 20782608
1-phenyl-1-propan-2-yloxyethane-1,2-diamine
CID 91418731
1-chloro-1,1-diphenylpropan-2-ol
CID 174806376
1-(1,1-diphenylethoxy)ethanamine
CID 66761557
tert-butylbenzene;chloromethane;ethane
CID 91149652
trimethyl(trityl)phosphanium fluoride
CID 18356035
(2,3,4,5-tetramethyl-4-phenylhexan-3-yl)benzene
CID 13047702
3-methyl-3-phenylbutan-2-amine;hydrochloride
CID 24841347
ethane;(2-methyl-2-propan-2-yloxypropyl)benzene
CID 156811529
3-hydroxy-1,2,3-triphenyl-2-propan-2-yloxypropan-1-one
CID 19878476
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene?
The IUPAC name of (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene (CID 21316533) is (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene.
What is the SMILES notation for (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene?
The canonical SMILES for (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene is CC(C)OC(C)(C)C(Cl)(Cl)c1ccccc1.
What is the InChIKey of (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene?
The InChIKey is ACYVECMPBOKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-10(2)16-12(3,4)13(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene?
(1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene has a molecular weight of 261.19 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-2-methyl-2-propan-2-yloxypropyl)benzene is sourced from PubChem (CID 21316533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).