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

C16H32N4O — CID 126541886

IUPAC(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine
SMILESCOC[C@@H]1[C@@H]2CC/C(N)=C(/N(N)CC(C)(C)C)CC[C@]12N
InChIInChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-7-8-16(18)11(5-6-13(14)17)12(16)9-21-4/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m0/s1
InChIKeyKTYQVEYGAZCWIO-OLBDAAJGSA-N
MW296.46 g/mol
LogP1.54
Rot. Bonds4

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

(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine (PubChem CID 126541886) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine.

Molecular Properties

Compound Name(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine
PubChem CID126541886
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine
SMILESCOC[C@@H]1[C@@H]2CC/C(N)=C(/N(N)CC(C)(C)C)CC[C@]12N
InChIInChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-7-8-16(18)11(5-6-13(14)17)12(16)9-21-4/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m0/s1
InChIKeyKTYQVEYGAZCWIO-OLBDAAJGSA-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 (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine?
The IUPAC name of (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine (CID 126541886) is (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine.
What is the SMILES notation for (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine?
The canonical SMILES for (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine is COC[C@@H]1[C@@H]2CC/C(N)=C(/N(N)CC(C)(C)C)CC[C@]12N.
What is the InChIKey of (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine?
The InChIKey is KTYQVEYGAZCWIO-OLBDAAJGSA-N. The full InChI is InChI=1S/C16H32N4O/c1-15(2,3)10-20(19)14-7-8-16(18)11(5-6-13(14)17)12(16)9-21-4/h11-12H,5-10,17-19H2,1-4H3/b14-13-/t11-,12+,16+/m0/s1.
What are the key properties of (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine?
(1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-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 (1R,4Z,8S,9R)-4-[amino(2,2-dimethylpropyl)amino]-9-(methoxymethyl)bicyclo[6.1.0]non-4-ene-1,5-diamine is sourced from PubChem (CID 126541886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).