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

C13H29N3O2S — CID 79609989

IUPACN'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
SMILESCC(C)CN(CCN)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H29N3O2S/c1-12(2)9-15(8-6-14)10-13-5-4-7-16(11-13)19(3,17)18/h12-13H,4-11,14H2,1-3H3
InChIKeyJEIFIZLNPPOFHD-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.57
Rot. Bonds7

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

N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine (PubChem CID 79609989) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
PubChem CID79609989
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
SMILESCC(C)CN(CCN)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H29N3O2S/c1-12(2)9-15(8-6-14)10-13-5-4-7-16(11-13)19(3,17)18/h12-13H,4-11,14H2,1-3H3
InChIKeyJEIFIZLNPPOFHD-UHFFFAOYSA-N
XLogP0.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.57
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
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
CID 79612367
N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 79612634
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
2-[(1-methylsulfonylpiperidin-3-yl)methyl-propan-2-ylamino]cyclohexan-1-ol
CID 84595718
2-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]ethanamine
CID 81175130
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
2-(aminomethyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79623080

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine (CID 79609989) is N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine is CC(C)CN(CCN)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is JEIFIZLNPPOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-12(2)9-15(8-6-14)10-13-5-4-7-16(11-13)19(3,17)18/h12-13H,4-11,14H2,1-3H3.
What are the key properties of N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 291.46 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 79609989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).