N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine

C18H24N2S — CID 63153946

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
SMILESCc1ccsc1CNCCN1CCCc2ccccc2C1
InChIInChI=1S/C18H24N2S/c1-15-8-12-21-18(15)13-19-9-11-20-10-4-7-16-5-2-3-6-17(16)14-20/h2-3,5-6,8,12,19H,4,7,9-11,13-14H2,1H3
InChIKeyBMOKUJHXIUQFEJ-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.59
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (PubChem CID 63153946) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
PubChem CID63153946
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
SMILESCc1ccsc1CNCCN1CCCc2ccccc2C1
InChIInChI=1S/C18H24N2S/c1-15-8-12-21-18(15)13-19-9-11-20-10-4-7-16-5-2-3-6-17(16)14-20/h2-3,5-6,8,12,19H,4,7,9-11,13-14H2,1H3
InChIKeyBMOKUJHXIUQFEJ-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575243
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine
CID 63155260
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 113336269
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62553735
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]butan-2-amine
CID 63153432
3-methyl-N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]butan-2-amine
CID 63153733
3-propan-2-yloxy-N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine
CID 63153863
N-(2-methoxyethyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-amine
CID 63153557
N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-3-yl]acetamide
CID 66387573
1-cyclopropyl-3-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]imidazol-2-one
CID 80582898

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (CID 63153946) is N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine is Cc1ccsc1CNCCN1CCCc2ccccc2C1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
The InChIKey is BMOKUJHXIUQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-15-8-12-21-18(15)13-19-9-11-20-10-4-7-16-5-2-3-6-17(16)14-20/h2-3,5-6,8,12,19H,4,7,9-11,13-14H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine has a molecular weight of 300.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine is sourced from PubChem (CID 63153946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).