1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene

C14H21ClO — CID 116500334

IUPAC1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene
SMILESCOCCC(C)C(CCl)c1ccccc1C
InChIInChI=1S/C14H21ClO/c1-11-6-4-5-7-13(11)14(10-15)12(2)8-9-16-3/h4-7,12,14H,8-10H2,1-3H3
InChIKeyNOQLNKGTXUDWOD-UHFFFAOYSA-N
MW240.77 g/mol
LogP3.99
Rot. Bonds6

About 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene

1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene (PubChem CID 116500334) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene
PubChem CID116500334
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene
SMILESCOCCC(C)C(CCl)c1ccccc1C
InChIInChI=1S/C14H21ClO/c1-11-6-4-5-7-13(11)14(10-15)12(2)8-9-16-3/h4-7,12,14H,8-10H2,1-3H3
InChIKeyNOQLNKGTXUDWOD-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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-(1-chloro-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500336
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-2-amine
CID 81375675
1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044354
3-methyl-2-(2-methylphenyl)hexan-1-amine
CID 107886318
1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene
CID 116500298
1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418534
2-amino-4-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]butanamide
CID 81380450
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438
1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424449
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene (CID 116500334) is 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene is COCCC(C)C(CCl)c1ccccc1C.
What is the InChIKey of 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene?
The InChIKey is NOQLNKGTXUDWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-11-6-4-5-7-13(11)14(10-15)12(2)8-9-16-3/h4-7,12,14H,8-10H2,1-3H3.
What are the key properties of 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene?
1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene has a molecular weight of 240.77 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene is sourced from PubChem (CID 116500334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).