1-(1-bromopropan-2-yl)adamantane

C13H21Br — CID 66471858

IUPAC1-(1-bromopropan-2-yl)adamantane
SMILESCC(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21Br/c1-9(8-14)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12H,2-8H2,1H3
InChIKeyKKWYVJXQQUOYRU-UHFFFAOYSA-N
MW257.21 g/mol
LogP4.23
Rot. Bonds2

About 1-(1-bromopropan-2-yl)adamantane

1-(1-bromopropan-2-yl)adamantane (PubChem CID 66471858) has the molecular formula C13H21Br and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-(1-bromopropan-2-yl)adamantane.

Molecular Properties

Compound Name1-(1-bromopropan-2-yl)adamantane
PubChem CID66471858
Molecular FormulaC13H21Br
Molecular Weight257.21 g/mol
Exact Mass256.08
IUPAC Name1-(1-bromopropan-2-yl)adamantane
SMILESCC(CBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21Br/c1-9(8-14)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12H,2-8H2,1H3
InChIKeyKKWYVJXQQUOYRU-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 54.23
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

1-Bromo-3,5-dimethyladamantane
CID 98317
1-(Bromomethyl)adamantane
CID 1416304
1-(2-Bromoethyl)adamantane
CID 1416305
1-Bromo-3-methyladamantane
CID 429462
2-(Bromomethyl)adamantane
CID 81096559
1-Isopropyladamantane
CID 524483
1-Dibromomethyl-adamantane
CID 5097505
1-(3-Bromopropyl)adamantane
CID 12118608
1-Bromo-3-ethyladamantane
CID 2735567
1-Bromo-3-isopropyladamantane
CID 2825186
1-Bromo-3-(bromomethyl)adamantane
CID 2769712
1-sec-Butyladamantane
CID 518950

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromopropan-2-yl)adamantane?
The IUPAC name of 1-(1-bromopropan-2-yl)adamantane (CID 66471858) is 1-(1-bromopropan-2-yl)adamantane.
What is the SMILES notation for 1-(1-bromopropan-2-yl)adamantane?
The canonical SMILES for 1-(1-bromopropan-2-yl)adamantane is CC(CBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-bromopropan-2-yl)adamantane?
The InChIKey is KKWYVJXQQUOYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br/c1-9(8-14)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12H,2-8H2,1H3.
What are the key properties of 1-(1-bromopropan-2-yl)adamantane?
1-(1-bromopropan-2-yl)adamantane has a molecular weight of 257.21 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromopropan-2-yl)adamantane is sourced from PubChem (CID 66471858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).