1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene

C15H21Cl3O — CID 79453753

IUPAC1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
SMILESCCCCOCCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C15H21Cl3O/c1-2-3-8-19-9-7-15(11-16,12-17)13-5-4-6-14(18)10-13/h4-6,10H,2-3,7-9,11-12H2,1H3
InChIKeyTZMAXAWCUHTEFX-UHFFFAOYSA-N
MW323.69 g/mol
LogP5.26
Rot. Bonds9

About 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene

1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene (PubChem CID 79453753) has the molecular formula C15H21Cl3O and a molecular weight of 323.69 g/mol. Its IUPAC name is 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
PubChem CID79453753
Molecular FormulaC15H21Cl3O
Molecular Weight323.69 g/mol
Exact Mass322.07
IUPAC Name1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
SMILESCCCCOCCC(CCl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C15H21Cl3O/c1-2-3-8-19-9-7-15(11-16,12-17)13-5-4-6-14(18)10-13/h4-6,10H,2-3,7-9,11-12H2,1H3
InChIKeyTZMAXAWCUHTEFX-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.69
LogP ≤ 55.26
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-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
CID 79453495
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
CID 79455888
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
CID 106507309
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
2-(3-chlorophenyl)-N-(3-ethoxypropyl)-2-methylpropanamide
CID 110437667
3-(3-chlorophenyl)-3-ethylpentan-1-amine
CID 83823434
2-(3-chlorophenyl)-N-(2-methoxyethyl)-2-propylpentan-1-amine
CID 63517133
2-[4-chloro-3-(chloromethyl)-3-(3-chlorophenyl)butyl]thiophene
CID 79453243
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128

Frequently Asked Questions

What is the IUPAC name of 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene?
The IUPAC name of 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene (CID 79453753) is 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene.
What is the SMILES notation for 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene?
The canonical SMILES for 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene is CCCCOCCC(CCl)(CCl)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene?
The InChIKey is TZMAXAWCUHTEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3O/c1-2-3-8-19-9-7-15(11-16,12-17)13-5-4-6-14(18)10-13/h4-6,10H,2-3,7-9,11-12H2,1H3.
What are the key properties of 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene?
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene has a molecular weight of 323.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene is sourced from PubChem (CID 79453753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).