N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

C14H17Cl2NS — CID 81049478

IUPACN-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)sc2c(Cl)ccc(Cl)c12
InChIInChI=1S/C14H17Cl2NS/c1-8(2)6-17-7-12-9(3)13-10(15)4-5-11(16)14(13)18-12/h4-5,8,17H,6-7H2,1-3H3
InChIKeyJAELSWPEMQACKU-UHFFFAOYSA-N
MW302.27 g/mol
LogP5.26
Rot. Bonds4

About N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine

N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 81049478) has the molecular formula C14H17Cl2NS and a molecular weight of 302.27 g/mol. Its IUPAC name is N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID81049478
Molecular FormulaC14H17Cl2NS
Molecular Weight302.27 g/mol
Exact Mass301.05
IUPAC NameN-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)sc2c(Cl)ccc(Cl)c12
InChIInChI=1S/C14H17Cl2NS/c1-8(2)6-17-7-12-9(3)13-10(15)4-5-11(16)14(13)18-12/h4-5,8,17H,6-7H2,1-3H3
InChIKeyJAELSWPEMQACKU-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4,7-dichloro-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 114377940
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810
N-[[2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 115568392
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 103401528
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[[6-(4-chloro-3-methylphenoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296527
N-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
N-[(6-chloro-1,7-dimethylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 112741115
2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine;hydrochloride
CID 17332283
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine (CID 81049478) is N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is Cc1c(CNCC(C)C)sc2c(Cl)ccc(Cl)c12.
What is the InChIKey of N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is JAELSWPEMQACKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NS/c1-8(2)6-17-7-12-9(3)13-10(15)4-5-11(16)14(13)18-12/h4-5,8,17H,6-7H2,1-3H3.
What are the key properties of N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine?
N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 302.27 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,7-dichloro-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).