N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine

C17H27NO3S — CID 102561070

IUPACN-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
SMILESCOc1ccc(C(NCC2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13(2)17(15-4-6-16(21-3)7-5-15)18-12-14-8-10-22(19,20)11-9-14/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyMNIIOYOELRNFND-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.81
Rot. Bonds6

About N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine

N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine (PubChem CID 102561070) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
PubChem CID102561070
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
SMILESCOc1ccc(C(NCC2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13(2)17(15-4-6-16(21-3)7-5-15)18-12-14-8-10-22(19,20)11-9-14/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyMNIIOYOELRNFND-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(cyclobutylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371090
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 105095465
2-(cyclopropylmethylamino)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119693481
(1S)-N-(cyclohexylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371290
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-2-methylpropan-1-amine
CID 43234095
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 124515235
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 43778640
N-(cyclopropylmethyl)-1-(4-methoxyphenyl)propan-1-amine
CID 43190722
1-(4-ethylphenyl)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propan-1-amine
CID 62654329
(2S)-4-[[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]amino]butan-2-ol
CID 124515490
N-[(4-ethylcyclohexyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 63451644
2-[[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]amino]-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]amino]acetyl]amino]ethyl]acetamide
CID 97305872

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine (CID 102561070) is N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine is COc1ccc(C(NCC2CCS(=O)(=O)CC2)C(C)C)cc1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine?
The InChIKey is MNIIOYOELRNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13(2)17(15-4-6-16(21-3)7-5-15)18-12-14-8-10-22(19,20)11-9-14/h4-7,13-14,17-18H,8-12H2,1-3H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine?
N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine has a molecular weight of 325.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 102561070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).