1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine

C14H23N3O2S — CID 82003046

IUPAC1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine
SMILESCN1CCCCC1CNc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H23N3O2S/c1-17-9-4-3-6-11(17)10-16-12-7-5-8-13(14(12)15)20(2,18)19/h5,7-8,11,16H,3-4,6,9-10,15H2,1-2H3
InChIKeyQPPDJJNJEQYYHP-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.57
Rot. Bonds4

About 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine

1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82003046) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82003046
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine
SMILESCN1CCCCC1CNc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H23N3O2S/c1-17-9-4-3-6-11(17)10-16-12-7-5-8-13(14(12)15)20(2,18)19/h5,7-8,11,16H,3-4,6,9-10,15H2,1-2H3
InChIKeyQPPDJJNJEQYYHP-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 106022809
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylaniline
CID 62658865
5-amino-N-methyl-2-[(1-methylpiperidin-2-yl)methylamino]benzenesulfonamide
CID 103286939
2-methylsulfonyl-6-(2-propylpiperidin-1-yl)aniline
CID 83052383
3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 112578645
N-[(1-methylpiperidin-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
CID 62658263
1-[2-[(1-methylpiperidin-2-yl)methylamino]phenyl]-3-naphthalen-1-ylurea
CID 70821492
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066
2-(difluoromethylsulfanyl)-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 55100178

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine (CID 82003046) is 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine is CN1CCCCC1CNc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is QPPDJJNJEQYYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-17-9-4-3-6-11(17)10-16-12-7-5-8-13(14(12)15)20(2,18)19/h5,7-8,11,16H,3-4,6,9-10,15H2,1-2H3.
What are the key properties of 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine?
1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 297.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82003046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).