1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene

C19H23ClO — CID 63543740

IUPAC1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
SMILESCCCCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1
InChIInChI=1S/C19H23ClO/c1-3-4-12-21-18-10-8-17(9-11-18)19(20)14-16-7-5-6-15(2)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3
InChIKeyJQSGPLKWPFZASD-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.70
Rot. Bonds7

About 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene

1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene (PubChem CID 63543740) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
PubChem CID63543740
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
SMILESCCCCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1
InChIInChI=1S/C19H23ClO/c1-3-4-12-21-18-10-8-17(9-11-18)19(20)14-16-7-5-6-15(2)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3
InChIKeyJQSGPLKWPFZASD-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.70
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-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
CID 63429653
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661522
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
3-(3-methylphenyl)-1-(4-propoxyphenyl)propan-1-ol
CID 105095182
1-[1-chloro-2-(3-methylphenyl)ethyl]-3,5-difluorobenzene
CID 63542357
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
2-[2-(4-butoxyphenyl)-2-chloroethyl]-3-methylpyridine
CID 66459992
[(4-butoxyphenyl)-(3-methylphenyl)methyl]hydrazine
CID 105284931
1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
CID 63543665
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene?
The IUPAC name of 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene (CID 63543740) is 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene.
What is the SMILES notation for 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene?
The canonical SMILES for 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene is CCCCOc1ccc(C(Cl)Cc2cccc(C)c2)cc1.
What is the InChIKey of 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene?
The InChIKey is JQSGPLKWPFZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-3-4-12-21-18-10-8-17(9-11-18)19(20)14-16-7-5-6-15(2)13-16/h5-11,13,19H,3-4,12,14H2,1-2H3.
What are the key properties of 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene?
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene has a molecular weight of 302.85 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene is sourced from PubChem (CID 63543740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).