1-(1-butoxybutyl)-4-chlorobenzene

C14H21ClO — CID 56977636

IUPAC1-(1-butoxybutyl)-4-chlorobenzene
SMILESCCCCOC(CCC)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h7-10,14H,3-6,11H2,1-2H3
InChIKeyUSUFQIKCTRCWLA-UHFFFAOYSA-N
MW240.77 g/mol
LogP5.00
Rot. Bonds7

About 1-(1-butoxybutyl)-4-chlorobenzene

1-(1-butoxybutyl)-4-chlorobenzene (PubChem CID 56977636) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 1-(1-butoxybutyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(1-butoxybutyl)-4-chlorobenzene
PubChem CID56977636
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name1-(1-butoxybutyl)-4-chlorobenzene
SMILESCCCCOC(CCC)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h7-10,14H,3-6,11H2,1-2H3
InChIKeyUSUFQIKCTRCWLA-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
1-pentoxybutylbenzene
CID 173061669
3-butoxy-3-phenylpropan-1-amine
CID 114998461
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
1-chloro-4-[(1S)-2-phenyl-1-propoxyethyl]benzene
CID 143373056
N-[2-(4-chlorophenyl)-2-propoxyethyl]propan-1-amine
CID 55036697
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
1-chloro-4-(3-pentoxybutoxy)benzene
CID 173323454
1-dodecoxyhexylbenzene
CID 174774790
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxybutyl)-4-chlorobenzene?
The IUPAC name of 1-(1-butoxybutyl)-4-chlorobenzene (CID 56977636) is 1-(1-butoxybutyl)-4-chlorobenzene.
What is the SMILES notation for 1-(1-butoxybutyl)-4-chlorobenzene?
The canonical SMILES for 1-(1-butoxybutyl)-4-chlorobenzene is CCCCOC(CCC)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1-butoxybutyl)-4-chlorobenzene?
The InChIKey is USUFQIKCTRCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-3-5-11-16-14(6-4-2)12-7-9-13(15)10-8-12/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of 1-(1-butoxybutyl)-4-chlorobenzene?
1-(1-butoxybutyl)-4-chlorobenzene has a molecular weight of 240.77 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxybutyl)-4-chlorobenzene is sourced from PubChem (CID 56977636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).