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

C18H27NS — CID 79999933

IUPAC(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine
SMILESCc1ccsc1C(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H27NS/c1-12-4-5-20-14(12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13,15H,6-11,19H2,1-3H3
InChIKeyRGPQQJXMQJFDIX-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.05
Rot. Bonds2

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

(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine (PubChem CID 79999933) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine
PubChem CID79999933
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine
SMILESCc1ccsc1C(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H27NS/c1-12-4-5-20-14(12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13,15H,6-11,19H2,1-3H3
InChIKeyRGPQQJXMQJFDIX-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
CID 80528929
(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
CID 80533489
1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
CID 80528902
(2,2-dimethylcyclopropyl)-(3-methylthiophen-2-yl)methanol
CID 107002507
(3-methyl-1-adamantyl)-thiophen-2-ylmethanamine
CID 113402734
2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
CID 81163831
2-(3,5-dimethyl-1-adamantyl)-1-(2-methylthiophen-3-yl)ethanamine
CID 102841919
1-(3-methylthiophen-2-yl)-2-piperidin-4-ylethanamine
CID 116936534
2-[2-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
CID 79999327
2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene
CID 113402769
1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane
CID 79998908
1-[amino-(3-methylthiophen-2-yl)methyl]-N,N-dimethylcycloheptan-1-amine
CID 79988703

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine (CID 79999933) is (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine is Cc1ccsc1C(N)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine?
The InChIKey is RGPQQJXMQJFDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-12-4-5-20-14(12)15(19)18-8-13-6-16(2,10-18)9-17(3,7-13)11-18/h4-5,13,15H,6-11,19H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine?
(3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine has a molecular weight of 289.49 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(3-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 79999933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).