(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride

C18H26ClNO2S — CID 70363975

IUPAC(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride
SMILESCCC(C)c1cc(C(=O)c2cccs2)cc(C)c1O.CNC.Cl
InChIInChI=1S/C16H18O2S.C2H7N.ClH/c1-4-10(2)13-9-12(8-11(3)15(13)17)16(18)14-6-5-7-19-14;1-3-2;/h5-10,17H,4H2,1-3H3;3H,1-2H3;1H
InChIKeyLQLDJBDGCJLNJR-UHFFFAOYSA-N
MW355.93 g/mol
LogP4.76
Rot. Bonds4

About (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride

(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride (PubChem CID 70363975) has the molecular formula C18H26ClNO2S and a molecular weight of 355.93 g/mol. Its IUPAC name is (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride
PubChem CID70363975
Molecular FormulaC18H26ClNO2S
Molecular Weight355.93 g/mol
Exact Mass355.14
IUPAC Name(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride
SMILESCCC(C)c1cc(C(=O)c2cccs2)cc(C)c1O.CNC.Cl
InChIInChI=1S/C16H18O2S.C2H7N.ClH/c1-4-10(2)13-9-12(8-11(3)15(13)17)16(18)14-6-5-7-19-14;1-3-2;/h5-10,17H,4H2,1-3H3;3H,1-2H3;1H
InChIKeyLQLDJBDGCJLNJR-UHFFFAOYSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
[4-(methoxymethyl)-3-methylphenyl]-thiophen-2-ylmethanone
CID 66635446
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
N-hydroxy-2-[3-(thiophene-2-carbonyl)phenyl]propanamide
CID 21391750
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491
(3-chloro-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82052946
[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride?
The IUPAC name of (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride (CID 70363975) is (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride.
What is the SMILES notation for (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride?
The canonical SMILES for (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride is CCC(C)c1cc(C(=O)c2cccs2)cc(C)c1O.CNC.Cl.
What is the InChIKey of (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride?
The InChIKey is LQLDJBDGCJLNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S.C2H7N.ClH/c1-4-10(2)13-9-12(8-11(3)15(13)17)16(18)14-6-5-7-19-14;1-3-2;/h5-10,17H,4H2,1-3H3;3H,1-2H3;1H.
What are the key properties of (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride?
(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride has a molecular weight of 355.93 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 70363975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).