(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine

C13H20N6 — CID 92756858

IUPAC(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine
SMILESC[C@@H](CN(C)C)Nc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C13H20N6/c1-9(7-18(2)3)16-12-10-5-4-6-11(10)17-13-14-8-15-19(12)13/h8-9,16H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyNTXXWPWGBJWMNN-VIFPVBQESA-N
MW260.34 g/mol
LogP0.98
Rot. Bonds4

About (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine

(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine (PubChem CID 92756858) has the molecular formula C13H20N6 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine
PubChem CID92756858
Molecular FormulaC13H20N6
Molecular Weight260.34 g/mol
Exact Mass260.17
IUPAC Name(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine
SMILESC[C@@H](CN(C)C)Nc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C13H20N6/c1-9(7-18(2)3)16-12-10-5-4-6-11(10)17-13-14-8-15-19(12)13/h8-9,16H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyNTXXWPWGBJWMNN-VIFPVBQESA-N
XLogP0.98
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine with MolForge

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Related Compounds

N-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 645556
N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 44753836
N-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 22579266
6-methyl-4-[(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylamino)methyl]-1H-pyridin-2-one
CID 138023137
(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 92761294
N,N,N'-triethyl-N'-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)ethane-1,2-diamine
CID 46094563
5-chloro-6-methyl-N-(6-methylheptan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076376
N-(pyridin-3-ylmethylideneamino)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 2815126
N-butan-2-yl-5-chloro-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87827871
6-methyl-N-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 3231386
N-butan-2-yl-5-chloro-6-cyclopentyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87797934
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
CID 103076867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine (CID 92756858) is (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine is C[C@@H](CN(C)C)Nc1c2c(nc3ncnn13)CCC2.
What is the InChIKey of (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine?
The InChIKey is NTXXWPWGBJWMNN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6/c1-9(7-18(2)3)16-12-10-5-4-6-11(10)17-13-14-8-15-19(12)13/h8-9,16H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine?
(2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine has a molecular weight of 260.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N,1-N-dimethyl-2-N-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)propane-1,2-diamine is sourced from PubChem (CID 92756858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).