4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene

C18H27Br — CID 66047892

IUPAC4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene
SMILESCCCCCCCC1(CBr)CCCc2ccccc21
InChIInChI=1S/C18H27Br/c1-2-3-4-5-8-13-18(15-19)14-9-11-16-10-6-7-12-17(16)18/h6-7,10,12H,2-5,8-9,11,13-15H2,1H3
InChIKeyPEQZHSILIWLDAK-UHFFFAOYSA-N
MW323.32 g/mol
LogP6.02
Rot. Bonds7

About 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene

4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene (PubChem CID 66047892) has the molecular formula C18H27Br and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene
PubChem CID66047892
Molecular FormulaC18H27Br
Molecular Weight323.32 g/mol
Exact Mass322.13
IUPAC Name4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene
SMILESCCCCCCCC1(CBr)CCCc2ccccc21
InChIInChI=1S/C18H27Br/c1-2-3-4-5-8-13-18(15-19)14-9-11-16-10-6-7-12-17(16)18/h6-7,10,12H,2-5,8-9,11,13-15H2,1H3
InChIKeyPEQZHSILIWLDAK-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

4-(bromomethyl)-4-nonyl-2,3-dihydro-1H-naphthalene
CID 66047893
4-(bromomethyl)-4-[3-(2-methoxyethoxy)propyl]-2,3-dihydro-1H-naphthalene
CID 103415407
4,4-diethyl-2,3-dihydro-1H-naphthalene
CID 520431
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
3-[2-[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]ethyl]thiophene
CID 66049211
(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 66059601
1-heptyl-2,3-dihydroindene-1-carboxylic acid
CID 65406431
4-(chloromethyl)-4-(2-propylsulfonylethyl)-2,3-dihydro-1H-naphthalene
CID 106734497
4-(bromomethyl)-4-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 107310805
3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
CID 66049420

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene (CID 66047892) is 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene is CCCCCCCC1(CBr)CCCc2ccccc21.
What is the InChIKey of 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene?
The InChIKey is PEQZHSILIWLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br/c1-2-3-4-5-8-13-18(15-19)14-9-11-16-10-6-7-12-17(16)18/h6-7,10,12H,2-5,8-9,11,13-15H2,1H3.
What are the key properties of 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene?
4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene has a molecular weight of 323.32 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 66047892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).