1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene

C18H29Br — CID 170005848

IUPAC1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene
SMILESCCCCC(C)(CCCC)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H29Br/c1-5-7-13-18(4,14-8-6-2)15(3)16-9-11-17(19)12-10-16/h9-12,15H,5-8,13-14H2,1-4H3/t15-/m1/s1
InChIKeyLEFRRFDPCDLGDX-OAHLLOKOSA-N
MW325.33 g/mol
LogP6.94
Rot. Bonds8

About 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene

1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene (PubChem CID 170005848) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene
PubChem CID170005848
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene
SMILESCCCCC(C)(CCCC)[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H29Br/c1-5-7-13-18(4,14-8-6-2)15(3)16-9-11-17(19)12-10-16/h9-12,15H,5-8,13-14H2,1-4H3/t15-/m1/s1
InChIKeyLEFRRFDPCDLGDX-OAHLLOKOSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
4-(3-ethyl-3-methylhexan-2-yl)phenol
CID 91753385
1-(4-bromophenyl)pentane-1-thiol
CID 121216677
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
1-bromo-4-[(3S)-3-methylheptan-3-yl]sulfonylbenzene
CID 70835976
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
CID 19763861
CID 19763861

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene (CID 170005848) is 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene is CCCCC(C)(CCCC)[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene?
The InChIKey is LEFRRFDPCDLGDX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29Br/c1-5-7-13-18(4,14-8-6-2)15(3)16-9-11-17(19)12-10-16/h9-12,15H,5-8,13-14H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene?
1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene has a molecular weight of 325.33 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2S)-3-butyl-3-methylheptan-2-yl]benzene is sourced from PubChem (CID 170005848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).