1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene

C14H21ClO — CID 112508540

IUPAC1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene
SMILESCCOc1ccc(C(CCl)CC(C)C)cc1
InChIInChI=1S/C14H21ClO/c1-4-16-14-7-5-12(6-8-14)13(10-15)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3
InChIKeyWPLXMNDSZJRNCK-UHFFFAOYSA-N
MW240.77 g/mol
LogP4.45
Rot. Bonds6

About 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene

1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene (PubChem CID 112508540) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene
PubChem CID112508540
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene
SMILESCCOc1ccc(C(CCl)CC(C)C)cc1
InChIInChI=1S/C14H21ClO/c1-4-16-14-7-5-12(6-8-14)13(10-15)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3
InChIKeyWPLXMNDSZJRNCK-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-(4-methylpentan-2-yl)benzene
CID 57011514
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
1-(4-ethoxyphenyl)ethanesulfonyl chloride
CID 114996226
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
1-(2,6-dimethylheptan-4-yl)-4-(1-ethoxypropoxy)benzene
CID 123693664
2-(4-ethoxyphenyl)pentan-1-amine
CID 112507782
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
CID 63429151
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
CID 63436936
1-(4-ethoxyphenyl)-2-methylbutan-1-amine
CID 12771706
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethoxyphenyl)ethanamine
CID 81356975
1-(5-methylhexan-3-yl)-4-phenoxybenzene
CID 144899033
1-(1-ethoxy-2-methylpropoxy)-4-(5-methylhexan-3-yl)benzene
CID 144963504

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene?
The IUPAC name of 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene (CID 112508540) is 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene.
What is the SMILES notation for 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene?
The canonical SMILES for 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene is CCOc1ccc(C(CCl)CC(C)C)cc1.
What is the InChIKey of 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene?
The InChIKey is WPLXMNDSZJRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-4-16-14-7-5-12(6-8-14)13(10-15)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3.
What are the key properties of 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene?
1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene has a molecular weight of 240.77 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4-methylpentan-2-yl)-4-ethoxybenzene is sourced from PubChem (CID 112508540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).