trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine

C17H35N5 — CID 140772508

IUPACtrans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine
SMILESC=C(N)CN[C@H]1CCCC[C@@H]1NCCN[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C17H35N5/c1-13(18)12-22-17-9-5-4-8-16(17)21-11-10-20-15-7-3-2-6-14(15)19/h14-17,20-22H,1-12,18-19H2/t14-,15-,16-,17-/m0/s1
InChIKeyCLWMXPUPGWBGLH-QAETUUGQSA-N
MW309.50 g/mol
LogP0.81
Rot. Bonds8

About trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine

trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine (PubChem CID 140772508) has the molecular formula C17H35N5 and a molecular weight of 309.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine
PubChem CID140772508
Molecular FormulaC17H35N5
Molecular Weight309.50 g/mol
Exact Mass309.29
IUPAC Nametrans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine
SMILESC=C(N)CN[C@H]1CCCC[C@@H]1NCCN[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C17H35N5/c1-13(18)12-22-17-9-5-4-8-16(17)21-11-10-20-15-7-3-2-6-14(15)19/h14-17,20-22H,1-12,18-19H2/t14-,15-,16-,17-/m0/s1
InChIKeyCLWMXPUPGWBGLH-QAETUUGQSA-N
XLogP0.81
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile
CID 54146554
bis(2-[[(1R,2R)-2-aminocyclohexyl]amino]acetic acid);bis(platinum(2+));sulfuric acid
CID 54754171
trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
CID 158355577
1-N-ethylcyclononane-1,2-diamine
CID 123480411
trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
CID 139240198
trans-(1R,2R)-2-N-phosphanylcyclohexane-1,2-diamine
CID 138625966
(2S)-1-N-ethylcyclopentane-1,2-diamine
CID 134287800
trans-(1S,2S)-2-[2-[[(1R,2S)-2-hydroxycyclohexyl]amino]ethylamino]cyclohexan-1-ol
CID 92759264
2-N-[2-(4-bromophenyl)ethyl]cyclohexane-1,2-diamine
CID 115118064
2-N-(2-pyridin-4-ylethyl)cyclohexane-1,2-diamine
CID 115118100
trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
CID 139241263
(1R)-2-N-(2-diphenylphosphanylethyl)cyclohexane-1,2-diamine
CID 155417637

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine (CID 140772508) is trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine is C=C(N)CN[C@H]1CCCC[C@@H]1NCCN[C@H]1CCCC[C@@H]1N.
What is the InChIKey of trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine?
The InChIKey is CLWMXPUPGWBGLH-QAETUUGQSA-N. The full InChI is InChI=1S/C17H35N5/c1-13(18)12-22-17-9-5-4-8-16(17)21-11-10-20-15-7-3-2-6-14(15)19/h14-17,20-22H,1-12,18-19H2/t14-,15-,16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine has a molecular weight of 309.50 g/mol, XLogP of 0.81, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 140772508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).