N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine

C17H26N2OS — CID 62459638

IUPACN-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccccc2c1COCCN(C)C
InChIInChI=1S/C17H26N2OS/c1-4-9-18-12-17-15(13-20-11-10-19(2)3)14-7-5-6-8-16(14)21-17/h5-8,18H,4,9-13H2,1-3H3
InChIKeyRSRMMQCAFHNUKA-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.48
Rot. Bonds9

About N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62459638) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62459638
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2ccccc2c1COCCN(C)C
InChIInChI=1S/C17H26N2OS/c1-4-9-18-12-17-15(13-20-11-10-19(2)3)14-7-5-6-8-16(14)21-17/h5-8,18H,4,9-13H2,1-3H3
InChIKeyRSRMMQCAFHNUKA-UHFFFAOYSA-N
XLogP3.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080843
N-[[3-[[ethyl(propyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62422891
N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62451509
2-[[2-(aminomethyl)-1-benzothiophen-3-yl]methoxy]-N,N-diethylethanamine
CID 62459329
N-[[3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62456910
1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616
N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine
CID 63701253
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378133
N-[2-[4-[2-(dimethylamino)ethoxymethyl]phenyl]ethyl]propan-1-amine
CID 105350646

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62459638) is N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2ccccc2c1COCCN(C)C.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is RSRMMQCAFHNUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-9-18-12-17-15(13-20-11-10-19(2)3)14-7-5-6-8-16(14)21-17/h5-8,18H,4,9-13H2,1-3H3.
What are the key properties of N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 306.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62459638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).