1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene

C14H20Cl2O — CID 79453993

IUPAC1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
SMILESCCOCCC(CCl)(CCl)c1cccc(C)c1
InChIInChI=1S/C14H20Cl2O/c1-3-17-8-7-14(10-15,11-16)13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3
InChIKeySQDNKOPFLAFROA-UHFFFAOYSA-N
MW275.22 g/mol
LogP4.14
Rot. Bonds7

About 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene

1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene (PubChem CID 79453993) has the molecular formula C14H20Cl2O and a molecular weight of 275.22 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
PubChem CID79453993
Molecular FormulaC14H20Cl2O
Molecular Weight275.22 g/mol
Exact Mass274.09
IUPAC Name1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
SMILESCCOCCC(CCl)(CCl)c1cccc(C)c1
InChIInChI=1S/C14H20Cl2O/c1-3-17-8-7-14(10-15,11-16)13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3
InChIKeySQDNKOPFLAFROA-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
1-[1-chloro-2-(chloromethyl)-5-phenylpentan-2-yl]-3-methylbenzene
CID 79444007
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
CID 106507309
2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79450861
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
2-ethyl-2-(3-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 55096001
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene (CID 79453993) is 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene is CCOCCC(CCl)(CCl)c1cccc(C)c1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene?
The InChIKey is SQDNKOPFLAFROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O/c1-3-17-8-7-14(10-15,11-16)13-6-4-5-12(2)9-13/h4-6,9H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene?
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene has a molecular weight of 275.22 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79453993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).