molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine

C13H29N3 — CID 142330056

IUPACmolecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2N)CC1.[H][H]
InChIInChI=1S/C13H27N3.H2/c1-15-9-7-11(8-10-15)16(2)13-6-4-3-5-12(13)14;/h11-13H,3-10,14H2,1-2H3;1H/t12-,13-;/m0./s1
InChIKeyLTEXECOFJYEYHL-QNTKWALQSA-N
MW227.40 g/mol
LogP1.53
Rot. Bonds2

About molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine

molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine (PubChem CID 142330056) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namemolecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine
PubChem CID142330056
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Namemolecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2N)CC1.[H][H]
InChIInChI=1S/C13H27N3.H2/c1-15-9-7-11(8-10-15)16(2)13-6-4-3-5-12(13)14;/h11-13H,3-10,14H2,1-2H3;1H/t12-,13-;/m0./s1
InChIKeyLTEXECOFJYEYHL-QNTKWALQSA-N
XLogP1.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)cycloheptyl]-N,1-dimethylpiperidin-4-amine
CID 43329366
2-N-methyl-2-N-(4-methylcyclohexyl)cyclooctane-1,2-diamine
CID 61436815
1-N-methyl-1-N-(oxan-4-yl)cyclopentane-1,2-diamine
CID 43611076
N-[(2-aminocyclohexyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 62615296
3-[(2-aminocyclohexyl)-methylamino]-1-methylpyrrolidin-2-one
CID 102639926
1-N-methyl-1-N-[2-(1-methylpiperidin-4-yl)ethyl]cyclopentane-1,2-diamine
CID 115117705
1-N-methyl-1-N-(1-methylpiperidin-4-yl)cyclohexane-1,3-diamine
CID 79464936
N-[(2-aminocycloheptyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 62614652
trans-(1S,2S)-2-N,2-N-dimethylcyclohexane-1,2-diamine;dihydrochloride
CID 46941649
N-[2-[(cyclopropylamino)methyl]cyclobutyl]-N,1-dimethylpiperidin-4-amine
CID 80997684
cis-(1S,2R)-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 55281587
2-N-cycloheptyl-2-N,4-dimethylcyclohexane-1,2-diamine
CID 43614024

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine (CID 142330056) is molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine is CN1CCC(N(C)[C@H]2CCCC[C@@H]2N)CC1.[H][H].
What is the InChIKey of molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is LTEXECOFJYEYHL-QNTKWALQSA-N. The full InChI is InChI=1S/C13H27N3.H2/c1-15-9-7-11(8-10-15)16(2)13-6-4-3-5-12(13)14;/h11-13H,3-10,14H2,1-2H3;1H/t12-,13-;/m0./s1.
What are the key properties of molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine?
molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine has a molecular weight of 227.40 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;trans-(1S,2S)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 142330056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).