N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine

C13H29N3O2S — CID 79612634

IUPACN-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCNC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H29N3O2S/c1-4-8-15(10-7-14-2)11-13-6-5-9-16(12-13)19(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyWKQUURVOXHLIPJ-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.59
Rot. Bonds8

About N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine

N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine (PubChem CID 79612634) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
PubChem CID79612634
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCNC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H29N3O2S/c1-4-8-15(10-7-14-2)11-13-6-5-9-16(12-13)19(3,17)18/h13-14H,4-12H2,1-3H3
InChIKeyWKQUURVOXHLIPJ-UHFFFAOYSA-N
XLogP0.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
N-[(1-methylpyrazol-4-yl)methyl]-N-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 97045093
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-N-propylpyrrolidin-3-amine
CID 79610967
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]ethanamine
CID 79609993
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine (CID 79612634) is N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine is CCCN(CCNC)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine?
The InChIKey is WKQUURVOXHLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-4-8-15(10-7-14-2)11-13-6-5-9-16(12-13)19(3,17)18/h13-14H,4-12H2,1-3H3.
What are the key properties of N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine?
N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine has a molecular weight of 291.46 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 79612634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).