[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane

C17H35N3O — CID 145240182

IUPAC[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane
SMILESCC.CC(C)(C)CN(N)/C1=C(\N)CC[C@H]2[C@@H](CO)[C@H]2CC1
InChIInChI=1S/C15H29N3O.C2H6/c1-15(2,3)9-18(17)14-7-5-11-10(12(11)8-19)4-6-13(14)16;1-2/h10-12,19H,4-9,16-17H2,1-3H3;1-2H3/b14-13-;/t10-,11+,12-;/m1./s1
InChIKeyIOAFXQXPEBUZLR-BNWATKGLSA-N
MW297.49 g/mol
LogP2.83
Rot. Bonds3

About [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane

[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane (PubChem CID 145240182) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane.

Molecular Properties

Compound Name[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane
PubChem CID145240182
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane
SMILESCC.CC(C)(C)CN(N)/C1=C(\N)CC[C@H]2[C@@H](CO)[C@H]2CC1
InChIInChI=1S/C15H29N3O.C2H6/c1-15(2,3)9-18(17)14-7-5-11-10(12(11)8-19)4-6-13(14)16;1-2/h10-12,19H,4-9,16-17H2,1-3H3;1-2H3/b14-13-;/t10-,11+,12-;/m1./s1
InChIKeyIOAFXQXPEBUZLR-BNWATKGLSA-N
XLogP2.83
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine
CID 126541886
[(4R,5S,6S)-10-pentyl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methanol
CID 126541910
[(1R,4Z,8S,9S)-4-amino-5-[amino(butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 126541912
[(1R,4Z,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 126542051
[(1R,4Z,8S,9R)-4-amino-5-[amino(tert-butyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 126542506
[(4Z,10R)-5-amino-4-[amino(tert-butyl)amino]-9-methyl-10-bicyclo[7.1.0]dec-4-enyl]methanol
CID 126542507
[(4Z,9S)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 126542513
[(4Z,10S)-5-amino-4-[amino(tert-butyl)amino]-10-bicyclo[7.1.0]dec-4-enyl]methanol
CID 126545547
(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine
CID 126545611
[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol
CID 126545619
[4-Amino-5-[amino(methyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methyl hypoiodite
CID 147326356
[2-[(Z)-4-amino-3-[amino(methyl)amino]pent-3-enyl]-3-ethylcyclopropyl]methanol
CID 156255769

Frequently Asked Questions

What is the IUPAC name of [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane?
The IUPAC name of [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane (CID 145240182) is [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane.
What is the SMILES notation for [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane?
The canonical SMILES for [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane is CC.CC(C)(C)CN(N)/C1=C(\N)CC[C@H]2[C@@H](CO)[C@H]2CC1.
What is the InChIKey of [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane?
The InChIKey is IOAFXQXPEBUZLR-BNWATKGLSA-N. The full InChI is InChI=1S/C15H29N3O.C2H6/c1-15(2,3)9-18(17)14-7-5-11-10(12(11)8-19)4-6-13(14)16;1-2/h10-12,19H,4-9,16-17H2,1-3H3;1-2H3/b14-13-;/t10-,11+,12-;/m1./s1.
What are the key properties of [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane?
[(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane has a molecular weight of 297.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,8S,9R)-4-amino-5-[amino(2,2-dimethylpropyl)amino]-9-bicyclo[6.1.0]non-4-enyl]methanol;ethane is sourced from PubChem (CID 145240182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).