N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine

C14H18ClNOS — CID 114210220

IUPACN-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
SMILESCOCCC(CCl)NCc1csc2ccccc12
InChIInChI=1S/C14H18ClNOS/c1-17-7-6-12(8-15)16-9-11-10-18-14-5-3-2-4-13(11)14/h2-5,10,12,16H,6-9H2,1H3
InChIKeyPKNUYTWSVATROO-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.63
Rot. Bonds7

About N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine

N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine (PubChem CID 114210220) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
PubChem CID114210220
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
SMILESCOCCC(CCl)NCc1csc2ccccc12
InChIInChI=1S/C14H18ClNOS/c1-17-7-6-12(8-15)16-9-11-10-18-14-5-3-2-4-13(11)14/h2-5,10,12,16H,6-9H2,1H3
InChIKeyPKNUYTWSVATROO-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
CID 111449640
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
1-(1-benzothiophen-3-yl)-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]methanamine
CID 103802264
N-(1-benzothiophen-3-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60705007
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
N-(1-benzothiophen-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843966
2-(1-benzothiophen-3-yl)-1-(2-methylcyclopropyl)ethanamine
CID 65420177

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine (CID 114210220) is N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine is COCCC(CCl)NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine?
The InChIKey is PKNUYTWSVATROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-17-7-6-12(8-15)16-9-11-10-18-14-5-3-2-4-13(11)14/h2-5,10,12,16H,6-9H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine?
N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine has a molecular weight of 283.82 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine is sourced from PubChem (CID 114210220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).