heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

C20H31N3S — CID 174805949

IUPACheptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCCCCCC(C)N.Cc1sc2ccccc2c1CC1=NCCN1
InChIInChI=1S/C13H14N2S.C7H17N/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;1-3-4-5-6-7(2)8/h2-5H,6-8H2,1H3,(H,14,15);7H,3-6,8H2,1-2H3
InChIKeyZMOCGXIGSLTYSQ-UHFFFAOYSA-N
MW345.56 g/mol
LogP4.67
Rot. Bonds6

About heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole (PubChem CID 174805949) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameheptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
PubChem CID174805949
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Nameheptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCCCCCC(C)N.Cc1sc2ccccc2c1CC1=NCCN1
InChIInChI=1S/C13H14N2S.C7H17N/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;1-3-4-5-6-7(2)8/h2-5H,6-8H2,1H3,(H,14,15);7H,3-6,8H2,1-2H3
InChIKeyZMOCGXIGSLTYSQ-UHFFFAOYSA-N
XLogP4.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole (CID 174805949) is heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole is CCCCCC(C)N.Cc1sc2ccccc2c1CC1=NCCN1.
What is the InChIKey of heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole?
The InChIKey is ZMOCGXIGSLTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S.C7H17N/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;1-3-4-5-6-7(2)8/h2-5H,6-8H2,1H3,(H,14,15);7H,3-6,8H2,1-2H3.
What are the key properties of heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole?
heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole has a molecular weight of 345.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 174805949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).