(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine

C16H32N4O — CID 126545611

IUPAC(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine
SMILESCOC[C@H]1[C@H]2CC/C(N(N)CC(C)(C)C)=C(/N)CC[C@]21N
InChIInChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-6-5-11-12(9-21-4)16(11,18)8-7-13(14)17/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m1/s1
InChIKeyBVBYGYOWWUBRFR-MFZQETABSA-N
MW296.46 g/mol
LogP1.54
Rot. Bonds4

About (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine

(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine (PubChem CID 126545611) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine.

Molecular Properties

Compound Name(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine
PubChem CID126545611
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine
SMILESCOC[C@H]1[C@H]2CC/C(N(N)CC(C)(C)C)=C(/N)CC[C@]21N
InChIInChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-6-5-11-12(9-21-4)16(11,18)8-7-13(14)17/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m1/s1
InChIKeyBVBYGYOWWUBRFR-MFZQETABSA-N
XLogP1.54
TPSA90.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine?
The IUPAC name of (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine (CID 126545611) is (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine.
What is the SMILES notation for (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine?
The canonical SMILES for (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine is COC[C@H]1[C@H]2CC/C(N(N)CC(C)(C)C)=C(/N)CC[C@]21N.
What is the InChIKey of (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine?
The InChIKey is BVBYGYOWWUBRFR-MFZQETABSA-N. The full InChI is InChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-6-5-11-12(9-21-4)16(11,18)8-7-13(14)17/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m1/s1.
What are the key properties of (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine?
(1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8R,9S)-5-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,4-diamine is sourced from PubChem (CID 126545611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).