N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine

C26H31NOS — CID 145031617

IUPACN-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
SMILESCNCc1ccc(Oc2ccc(-c3sc4c(c3C)CC(C)(C)CC4)c(C)c2)cc1
InChIInChI=1S/C26H31NOS/c1-17-14-21(28-20-8-6-19(7-9-20)16-27-5)10-11-22(17)25-18(2)23-15-26(3,4)13-12-24(23)29-25/h6-11,14,27H,12-13,15-16H2,1-5H3
InChIKeyIZCPTVWOWYVPSN-UHFFFAOYSA-N
MW405.61 g/mol
LogP7.06
Rot. Bonds5

About N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine

N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine (PubChem CID 145031617) has the molecular formula C26H31NOS and a molecular weight of 405.61 g/mol. Its IUPAC name is N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
PubChem CID145031617
Molecular FormulaC26H31NOS
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC NameN-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
SMILESCNCc1ccc(Oc2ccc(-c3sc4c(c3C)CC(C)(C)CC4)c(C)c2)cc1
InChIInChI=1S/C26H31NOS/c1-17-14-21(28-20-8-6-19(7-9-20)16-27-5)10-11-22(17)25-18(2)23-15-26(3,4)13-12-24(23)29-25/h6-11,14,27H,12-13,15-16H2,1-5H3
InChIKeyIZCPTVWOWYVPSN-UHFFFAOYSA-N
XLogP7.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
CID 145031682
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
2-methyl-4-[4-(methylaminomethyl)phenoxy]benzamide
CID 106486919
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[2-fluoro-4-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403353
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine (CID 145031617) is N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine is CNCc1ccc(Oc2ccc(-c3sc4c(c3C)CC(C)(C)CC4)c(C)c2)cc1.
What is the InChIKey of N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine?
The InChIKey is IZCPTVWOWYVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NOS/c1-17-14-21(28-20-8-6-19(7-9-20)16-27-5)10-11-22(17)25-18(2)23-15-26(3,4)13-12-24(23)29-25/h6-11,14,27H,12-13,15-16H2,1-5H3.
What are the key properties of N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine?
N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine has a molecular weight of 405.61 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine is sourced from PubChem (CID 145031617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).