1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride

C24H36Cl2O — CID 159111103

IUPAC1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride
SMILESCC(C)Cc1ccc(C(C)Cl)cc1.CC(C)Cc1ccc(C(C)O)cc1.Cl
InChIInChI=1S/C12H17Cl.C12H18O.ClH/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13;/h4-7,9-10H,8H2,1-3H3;4-7,9-10,13H,8H2,1-3H3;1H
InChIKeyUBBKOJCHJQFAAZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP7.55
Rot. Bonds6

About 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride

1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride (PubChem CID 159111103) has the molecular formula C24H36Cl2O and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride
PubChem CID159111103
Molecular FormulaC24H36Cl2O
Molecular Weight411.46 g/mol
Exact Mass410.21
IUPAC Name1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride
SMILESCC(C)Cc1ccc(C(C)Cl)cc1.CC(C)Cc1ccc(C(C)O)cc1.Cl
InChIInChI=1S/C12H17Cl.C12H18O.ClH/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13;/h4-7,9-10H,8H2,1-3H3;4-7,9-10,13H,8H2,1-3H3;1H
InChIKeyUBBKOJCHJQFAAZ-UHFFFAOYSA-N
XLogP7.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-1-[4-(2-methylpropyl)phenyl]ethanol
CID 154190190
1-[4-(chloromethyl)phenyl]ethanol
CID 12600511
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
2-[4-(2-methylpropyl)phenyl]propyl hypochlorite
CID 70617682
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
cyclobutyl-[4-(2-methylpropyl)phenyl]methanol
CID 61099131
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride?
The IUPAC name of 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride (CID 159111103) is 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride is CC(C)Cc1ccc(C(C)Cl)cc1.CC(C)Cc1ccc(C(C)O)cc1.Cl.
What is the InChIKey of 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride?
The InChIKey is UBBKOJCHJQFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl.C12H18O.ClH/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13;/h4-7,9-10H,8H2,1-3H3;4-7,9-10,13H,8H2,1-3H3;1H.
What are the key properties of 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride?
1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride has a molecular weight of 411.46 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 159111103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).