N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine

C18H28N2S — CID 62422891

IUPACN-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccccc2c1CN(CC)CCC
InChIInChI=1S/C18H28N2S/c1-4-11-19-13-18-16(14-20(6-3)12-5-2)15-9-7-8-10-17(15)21-18/h7-10,19H,4-6,11-14H2,1-3H3
InChIKeyZXFAPHFVVSSTIA-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.63
Rot. Bonds9

About N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62422891) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62422891
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccccc2c1CN(CC)CCC
InChIInChI=1S/C18H28N2S/c1-4-11-19-13-18-16(14-20(6-3)12-5-2)15-9-7-8-10-17(15)21-18/h7-10,19H,4-6,11-14H2,1-3H3
InChIKeyZXFAPHFVVSSTIA-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.63
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-[[2-methoxyethyl(methyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62446892
N-ethyl-2-methoxy-N-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethanamine
CID 62436475
N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62459638
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethylbutan-1-amine
CID 62424421
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 62418991
N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine
CID 63701253
N-[2-[2-[[ethyl(propyl)amino]methyl]phenyl]ethyl]propan-1-amine
CID 115463617
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
N-[(3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378013
N-ethyl-N-[[5-(propylaminomethyl)thiophen-2-yl]methyl]butan-1-amine
CID 107555603
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62422891) is N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2ccccc2c1CN(CC)CCC.
What is the InChIKey of N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is ZXFAPHFVVSSTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-4-11-19-13-18-16(14-20(6-3)12-5-2)15-9-7-8-10-17(15)21-18/h7-10,19H,4-6,11-14H2,1-3H3.
What are the key properties of N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 304.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62422891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).