1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene

C16H25ClO — CID 112592411

IUPAC1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene
SMILESCc1cccc(CC(CCl)CCOC(C)(C)C)c1
InChIInChI=1S/C16H25ClO/c1-13-6-5-7-14(10-13)11-15(12-17)8-9-18-16(2,3)4/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyHOTXDXNKDRKFME-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.60
Rot. Bonds6

About 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene

1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene (PubChem CID 112592411) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene
PubChem CID112592411
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene
SMILESCc1cccc(CC(CCl)CCOC(C)(C)C)c1
InChIInChI=1S/C16H25ClO/c1-13-6-5-7-14(10-13)11-15(12-17)8-9-18-16(2,3)4/h5-7,10,15H,8-9,11-12H2,1-4H3
InChIKeyHOTXDXNKDRKFME-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.60
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-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
4-methoxy-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62529986
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
2-benzyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591378
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
4-ethoxy-N-methyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62514359

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene (CID 112592411) is 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene is Cc1cccc(CC(CCl)CCOC(C)(C)C)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene?
The InChIKey is HOTXDXNKDRKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-13-6-5-7-14(10-13)11-15(12-17)8-9-18-16(2,3)4/h5-7,10,15H,8-9,11-12H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene?
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene has a molecular weight of 268.83 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene is sourced from PubChem (CID 112592411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).