1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene

C16H25ClO — CID 66047710

IUPAC1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
SMILESCCCC(C)CC(CCl)Cc1cccc(OC)c1
InChIInChI=1S/C16H25ClO/c1-4-6-13(2)9-15(12-17)10-14-7-5-8-16(11-14)18-3/h5,7-8,11,13,15H,4,6,9-10,12H2,1-3H3
InChIKeyNFUYUXVMXXWVIM-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.92
Rot. Bonds8

About 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene

1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene (PubChem CID 66047710) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
PubChem CID66047710
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
SMILESCCCC(C)CC(CCl)Cc1cccc(OC)c1
InChIInChI=1S/C16H25ClO/c1-4-6-13(2)9-15(12-17)10-14-7-5-8-16(11-14)18-3/h5,7-8,11,13,15H,4,6,9-10,12H2,1-3H3
InChIKeyNFUYUXVMXXWVIM-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.92
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-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
CID 66048800
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene (CID 66047710) is 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene is CCCC(C)CC(CCl)Cc1cccc(OC)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene?
The InChIKey is NFUYUXVMXXWVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-4-6-13(2)9-15(12-17)10-14-7-5-8-16(11-14)18-3/h5,7-8,11,13,15H,4,6,9-10,12H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene?
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene has a molecular weight of 268.83 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene is sourced from PubChem (CID 66047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).