(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine

C17H23Br2NS — CID 80533489

IUPAC(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
SMILESCC12CC3CC(C)(C1)CC(C(N)c1cc(Br)c(Br)s1)(C3)C2
InChIInChI=1S/C17H23Br2NS/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(20)12-3-11(18)14(19)21-12/h3,10,13H,4-9,20H2,1-2H3
InChIKeyMRRWXEIATODVOB-UHFFFAOYSA-N
MW433.25 g/mol
LogP6.27
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine

(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine (PubChem CID 80533489) has the molecular formula C17H23Br2NS and a molecular weight of 433.25 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
PubChem CID80533489
Molecular FormulaC17H23Br2NS
Molecular Weight433.25 g/mol
Exact Mass430.99
IUPAC Name(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
SMILESCC12CC3CC(C)(C1)CC(C(N)c1cc(Br)c(Br)s1)(C3)C2
InChIInChI=1S/C17H23Br2NS/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(20)12-3-11(18)14(19)21-12/h3,10,13H,4-9,20H2,1-2H3
InChIKeyMRRWXEIATODVOB-UHFFFAOYSA-N
XLogP6.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.25
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
CID 102837057
3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 102836571
1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532686
3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene
CID 79999316
(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine
CID 79999933
(3,5-dimethyl-1-adamantyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 79999939
3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene
CID 102836935
(1S,2R)-1-cyclopropyl-2-(4,5-dibromothiophen-2-yl)ethane-1,2-diamine
CID 130826862
(4,5-dibromothiophen-2-yl)-(2-methylcyclopropyl)methanamine
CID 80533050
(3-methyl-1-adamantyl)-thiophen-2-ylmethanamine
CID 113402734
2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
CID 81163831
(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanamine
CID 79995661

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine (CID 80533489) is (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine is CC12CC3CC(C)(C1)CC(C(N)c1cc(Br)c(Br)s1)(C3)C2.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine?
The InChIKey is MRRWXEIATODVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NS/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(20)12-3-11(18)14(19)21-12/h3,10,13H,4-9,20H2,1-2H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine?
(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine has a molecular weight of 433.25 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine is sourced from PubChem (CID 80533489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).