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

C16H23NOS — CID 62451509

IUPACN-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCCCOCc1c(CNC(C)C)sc2ccccc12
InChIInChI=1S/C16H23NOS/c1-4-9-18-11-14-13-7-5-6-8-15(13)19-16(14)10-17-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3
InChIKeyXWRKYOYNCNOCON-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.33
Rot. Bonds7

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

N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (PubChem CID 62451509) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
PubChem CID62451509
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
SMILESCCCOCc1c(CNC(C)C)sc2ccccc12
InChIInChI=1S/C16H23NOS/c1-4-9-18-11-14-13-7-5-6-8-15(13)19-16(14)10-17-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3
InChIKeyXWRKYOYNCNOCON-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.33
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-methoxyethoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62456910
N-[(3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378013
N-[[3-(cyclopentyloxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62444036
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62459638
N-[[3-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62448315
1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
2-[[2-(aminomethyl)-1-benzothiophen-3-yl]methoxy]-N,N-diethylethanamine
CID 62459329
[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458958
N-[[3-[[2-methoxyethyl(methyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62446892
N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967

Frequently Asked Questions

What is the IUPAC name of N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine (CID 62451509) is N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is CCCOCc1c(CNC(C)C)sc2ccccc12.
What is the InChIKey of N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
The InChIKey is XWRKYOYNCNOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-4-9-18-11-14-13-7-5-6-8-15(13)19-16(14)10-17-12(2)3/h5-8,12,17H,4,9-11H2,1-3H3.
What are the key properties of N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine?
N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine has a molecular weight of 277.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62451509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).