1-(1-benzothiophen-3-yl)heptan-2-amine

C15H21NS — CID 115823990

IUPAC1-(1-benzothiophen-3-yl)heptan-2-amine
SMILESCCCCCC(N)Cc1csc2ccccc12
InChIInChI=1S/C15H21NS/c1-2-3-4-7-13(16)10-12-11-17-15-9-6-5-8-14(12)15/h5-6,8-9,11,13H,2-4,7,10,16H2,1H3
InChIKeyVNDNALRBCSGLHD-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.35
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)heptan-2-amine

1-(1-benzothiophen-3-yl)heptan-2-amine (PubChem CID 115823990) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)heptan-2-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)heptan-2-amine
PubChem CID115823990
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-(1-benzothiophen-3-yl)heptan-2-amine
SMILESCCCCCC(N)Cc1csc2ccccc12
InChIInChI=1S/C15H21NS/c1-2-3-4-7-13(16)10-12-11-17-15-9-6-5-8-14(12)15/h5-6,8-9,11,13H,2-4,7,10,16H2,1H3
InChIKeyVNDNALRBCSGLHD-UHFFFAOYSA-N
XLogP4.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-2-amine
CID 79412102
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
1-(1-benzothiophen-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135783
1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147970
1-(1-benzothiophen-3-yl)-3-(2,6-dichlorophenyl)propan-2-amine
CID 63737420
1-(1-benzothiophen-3-yl)-3-(3-methylphenyl)propan-2-amine
CID 63737079
1-(1-benzothiophen-3-yl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66097364
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011
1-(1-benzothiophen-3-yl)-3-ethyl-3-N,3-N-dimethylpentane-2,3-diamine
CID 79062515
1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine
CID 115823570
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)heptan-2-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)heptan-2-amine (CID 115823990) is 1-(1-benzothiophen-3-yl)heptan-2-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)heptan-2-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)heptan-2-amine is CCCCCC(N)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)heptan-2-amine?
The InChIKey is VNDNALRBCSGLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-2-3-4-7-13(16)10-12-11-17-15-9-6-5-8-14(12)15/h5-6,8-9,11,13H,2-4,7,10,16H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)heptan-2-amine?
1-(1-benzothiophen-3-yl)heptan-2-amine has a molecular weight of 247.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)heptan-2-amine is sourced from PubChem (CID 115823990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).