N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C18H29NS — CID 106656872

IUPACN-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)c1cc(C)c(C)s1
InChIInChI=1S/C18H29NS/c1-4-12-19-18(17-13-14(2)15(3)20-17)16-10-8-6-5-7-9-11-16/h10,13,18-19H,4-9,11-12H2,1-3H3
InChIKeyDPWZYYYZIPOQSA-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.69
Rot. Bonds5

About N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 106656872) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID106656872
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)c1cc(C)c(C)s1
InChIInChI=1S/C18H29NS/c1-4-12-19-18(17-13-14(2)15(3)20-17)16-10-8-6-5-7-9-11-16/h10,13,18-19H,4-9,11-12H2,1-3H3
InChIKeyDPWZYYYZIPOQSA-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-dihydro-2H-pyran-5-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105033007
N-[cyclopenten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 63506305
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[cyclopenten-1-yl(thieno[3,2-b]thiophen-5-yl)methyl]propan-1-amine
CID 80733814
N-[(5-bromo-4-methylthiophen-2-yl)-(cyclopenten-1-yl)methyl]ethanamine
CID 79981880
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106656418
N-[(5-chlorothiophen-2-yl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 62276494
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 106656872) is N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCCC1)c1cc(C)c(C)s1.
What is the InChIKey of N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is DPWZYYYZIPOQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-12-19-18(17-13-14(2)15(3)20-17)16-10-8-6-5-7-9-11-16/h10,13,18-19H,4-9,11-12H2,1-3H3.
What are the key properties of N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106656872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).