ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine

C21H39N3O2S — CID 90743566

IUPACethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine
SMILESCC.CC(Cc1ccccc1)N(C)CC1CCN(C)CC1.CNC=S(=O)=O
InChIInChI=1S/C17H28N2.C2H5NO2S.C2H6/c1-15(13-16-7-5-4-6-8-16)19(3)14-17-9-11-18(2)12-10-17;1-3-2-6(4)5;1-2/h4-8,15,17H,9-14H2,1-3H3;2-3H,1H3;1-2H3
InChIKeyLRLXKSUXCJWMHD-UHFFFAOYSA-N
MW397.63 g/mol
LogP2.76
Rot. Bonds6

About ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine

ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine (PubChem CID 90743566) has the molecular formula C21H39N3O2S and a molecular weight of 397.63 g/mol. Its IUPAC name is ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine.

Molecular Properties

Compound Nameethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine
PubChem CID90743566
Molecular FormulaC21H39N3O2S
Molecular Weight397.63 g/mol
Exact Mass397.28
IUPAC Nameethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine
SMILESCC.CC(Cc1ccccc1)N(C)CC1CCN(C)CC1.CNC=S(=O)=O
InChIInChI=1S/C17H28N2.C2H5NO2S.C2H6/c1-15(13-16-7-5-4-6-8-16)19(3)14-17-9-11-18(2)12-10-17;1-3-2-6(4)5;1-2/h4-8,15,17H,9-14H2,1-3H3;2-3H,1H3;1-2H3
InChIKeyLRLXKSUXCJWMHD-UHFFFAOYSA-N
XLogP2.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-[[methyl(1-phenylpropan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 90770756
chloro 4-[[methyl(1-phenylpropan-2-yl)amino]methyl]piperidine-1-sulfinate
CID 20706309
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 63236552
N-methyl-1-phenyl-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106623701
ethane;methane;N-methyl-1-phenyl-N-[(1-phosphanylpiperidin-4-yl)methyl]propan-2-amine;1-phenyl-N-[(1-phosphanylpiperidin-4-yl)methyl]propan-2-amine;1-phenylpropan-2-one;(1-phosphanylpiperidin-4-yl)methanamine
CID 158973227
(2R)-2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide
CID 95614948
4-benzyl-1-methylpiperidine;ethane
CID 142009767
1-N,4-N-dimethyl-4-N-[(1-methylpiperidin-4-yl)methyl]pentane-1,4-diamine
CID 63234641
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenyl-N'-propan-2-ylethane-1,2-diamine
CID 63274242
1-N-ethyl-3-N-methyl-3-N-[(1-methylpiperidin-4-yl)methyl]butane-1,3-diamine
CID 55174617
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 63236356

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine?
The IUPAC name of ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine (CID 90743566) is ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine.
What is the SMILES notation for ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine?
The canonical SMILES for ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine is CC.CC(Cc1ccccc1)N(C)CC1CCN(C)CC1.CNC=S(=O)=O.
What is the InChIKey of ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine?
The InChIKey is LRLXKSUXCJWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2.C2H5NO2S.C2H6/c1-15(13-16-7-5-4-6-8-16)19(3)14-17-9-11-18(2)12-10-17;1-3-2-6(4)5;1-2/h4-8,15,17H,9-14H2,1-3H3;2-3H,1H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine?
ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine has a molecular weight of 397.63 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylpropan-2-amine;N-methyl-1-sulfonylmethanamine is sourced from PubChem (CID 90743566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).