N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine

C19H21NS — CID 43687640

IUPACN-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine
SMILESCc1cc(C)c(C(C)Nc2ccc3sccc3c2)cc1C
InChIInChI=1S/C19H21NS/c1-12-9-14(3)18(10-13(12)2)15(4)20-17-5-6-19-16(11-17)7-8-21-19/h5-11,15,20H,1-4H3
InChIKeyKGRZYZNQUYVQKL-UHFFFAOYSA-N
MW295.45 g/mol
LogP6.00
Rot. Bonds3

About N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine

N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine (PubChem CID 43687640) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine
PubChem CID43687640
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine
SMILESCc1cc(C)c(C(C)Nc2ccc3sccc3c2)cc1C
InChIInChI=1S/C19H21NS/c1-12-9-14(3)18(10-13(12)2)15(4)20-17-5-6-19-16(11-17)7-8-21-19/h5-11,15,20H,1-4H3
InChIKeyKGRZYZNQUYVQKL-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-benzothiophen-5-amine
CID 65192021
N-[1-(2,6-difluorophenyl)ethyl]-1-benzothiophen-5-amine
CID 43687757
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophen-5-amine
CID 43687855
N-(1-cyclohexylethyl)-1-benzothiophen-5-amine
CID 43781950
N-(dithiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43781971
N-hex-5-en-2-yl-1-benzothiophen-5-amine
CID 104655467
(2R)-1-(1-benzothiophen-5-ylamino)propan-2-ol
CID 106932216
4-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43099731
2-(1-benzothiophen-5-ylamino)butanenitrile
CID 65475855
3-methoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43101704

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine (CID 43687640) is N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine is Cc1cc(C)c(C(C)Nc2ccc3sccc3c2)cc1C.
What is the InChIKey of N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine?
The InChIKey is KGRZYZNQUYVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-12-9-14(3)18(10-13(12)2)15(4)20-17-5-6-19-16(11-17)7-8-21-19/h5-11,15,20H,1-4H3.
What are the key properties of N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine?
N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine has a molecular weight of 295.45 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).