(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine

C22H45N3 — CID 24792589

IUPAC(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine
SMILESCCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCC12CCC(CC1)C2
InChIInChI=1S/C22H45N3/c1-5-7-8-20(16-25-21(17-23-4)18(3)6-2)24-14-13-22-11-9-19(15-22)10-12-22/h18-21,23-25H,5-17H2,1-4H3/t18-,19?,20-,21+,22?/m1/s1
InChIKeyHXWVJOJFQXWXFE-CAQIQVKASA-N
MW351.62 g/mol
LogP4.33
Rot. Bonds14

About (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine

(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine (PubChem CID 24792589) has the molecular formula C22H45N3 and a molecular weight of 351.62 g/mol. Its IUPAC name is (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine
PubChem CID24792589
Molecular FormulaC22H45N3
Molecular Weight351.62 g/mol
Exact Mass351.36
IUPAC Name(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine
SMILESCCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCC12CCC(CC1)C2
InChIInChI=1S/C22H45N3/c1-5-7-8-20(16-25-21(17-23-4)18(3)6-2)24-14-13-22-11-9-19(15-22)10-12-22/h18-21,23-25H,5-17H2,1-4H3/t18-,19?,20-,21+,22?/m1/s1
InChIKeyHXWVJOJFQXWXFE-CAQIQVKASA-N
XLogP4.33
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-[(2R)-1-(methylamino)propan-2-yl]hexane-1,2-diamine
CID 24792593
(4-tert-butylcyclohexyl)methyl-[(1S)-1-[[[(1R,2R)-2-methyl-1-(methylaminomethyl)butyl]amino]methyl]butyl]amine
CID 24792601
(2R)-N2-(2-(bicyclo[2.2.1]heptan-2-yl)ethyl)-N1-((R)-1-(methylamino)pentan-2-yl)pentane-1,2-diamine
CID 45482189
N-cyclooctyl-N'-[(1R,2S,4R)-1,7,7-trimethylnorbornan-2-yl]ethane-1,2-diamine
CID 16076327
N-octadecyl-N'-[(1R,2S,4R)-1,7,7-trimethylnorbornan-2-yl]ethane-1,2-diamine
CID 16076549
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]cyclopentanamine
CID 70870
N',N'-diethyl-N-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl)ethane-1,2-diamine
CID 338096
2-N-[2-[(4-tert-butylcyclohexyl)methylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
CID 73758794
2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine
CID 73758802
N-cyclooctyl-N'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethane-1,2-diamine
CID 10086502
N-[3-[2-[(tert-butylamino)methyl]-1-bicyclo[2.2.1]heptanyl]propyl]-2-methylpropan-2-amine
CID 20162000
1-(2-Methylamino-n-propyl)-7,7-dimethylnorbornane
CID 22767572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine?
The IUPAC name of (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine (CID 24792589) is (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine is CCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCC12CCC(CC1)C2.
What is the InChIKey of (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine?
The InChIKey is HXWVJOJFQXWXFE-CAQIQVKASA-N. The full InChI is InChI=1S/C22H45N3/c1-5-7-8-20(16-25-21(17-23-4)18(3)6-2)24-14-13-22-11-9-19(15-22)10-12-22/h18-21,23-25H,5-17H2,1-4H3/t18-,19?,20-,21+,22?/m1/s1.
What are the key properties of (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine?
(2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine has a molecular weight of 351.62 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-1-N-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine is sourced from PubChem (CID 24792589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).