1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene

C16H25Cl — CID 66034313

IUPAC1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
SMILESCCCC(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25Cl/c1-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyBDZJBPHYXZGKAR-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.18
Rot. Bonds5

About 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene

1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene (PubChem CID 66034313) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
PubChem CID66034313
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
SMILESCCCC(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25Cl/c1-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyBDZJBPHYXZGKAR-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
CID 15767040
1,2-dichloro-4-[2-(chloromethyl)pentyl]benzene
CID 66034318
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
3-[2-(chloromethyl)pentyl]thiophene
CID 66036116
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
3-[(4-chlorophenyl)methyl]hexan-1-ol
CID 143267872
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
1-tert-butyl-4-(4-chloro-3-methylbutyl)benzene
CID 64665458

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene (CID 66034313) is 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene is CCCC(CCl)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene?
The InChIKey is BDZJBPHYXZGKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-5-6-14(12-17)11-13-7-9-15(10-8-13)16(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene?
1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene has a molecular weight of 252.83 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene is sourced from PubChem (CID 66034313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).