(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine

C10H19N3 — CID 146175604

IUPAC(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
SMILESCN[C@@]1(CN)C[C@H]2CC(CN)=C[C@H]21
InChIInChI=1S/C10H19N3/c1-13-10(6-12)4-8-2-7(5-11)3-9(8)10/h3,8-9,13H,2,4-6,11-12H2,1H3/t8-,9-,10-/m1/s1
InChIKeyPTIGWYYOJUUREE-OPRDCNLKSA-N
MW181.28 g/mol
LogP-0.17
Rot. Bonds3

About (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine

(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 146175604) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound Name(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
PubChem CID146175604
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
SMILESCN[C@@]1(CN)C[C@H]2CC(CN)=C[C@H]21
InChIInChI=1S/C10H19N3/c1-13-10(6-12)4-8-2-7(5-11)3-9(8)10/h3,8-9,13H,2,4-6,11-12H2,1H3/t8-,9-,10-/m1/s1
InChIKeyPTIGWYYOJUUREE-OPRDCNLKSA-N
XLogP-0.17
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine (CID 146175604) is (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine is CN[C@@]1(CN)C[C@H]2CC(CN)=C[C@H]21.
What is the InChIKey of (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is PTIGWYYOJUUREE-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H19N3/c1-13-10(6-12)4-8-2-7(5-11)3-9(8)10/h3,8-9,13H,2,4-6,11-12H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine?
(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 181.28 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 146175604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).