6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine

C12H22N4O — CID 59949977

IUPAC6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC(CC)OC1C=C(C)CC(N=[N+]=[N-])C1N
InChIInChI=1S/C12H22N4O/c1-4-9(5-2)17-11-7-8(3)6-10(12(11)13)15-16-14/h7,9-12H,4-6,13H2,1-3H3
InChIKeyWNVYGQQBROOKLS-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.92
Rot. Bonds5

About 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine

6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine (PubChem CID 59949977) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine.

Molecular Properties

Compound Name6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine
PubChem CID59949977
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine
SMILESCCC(CC)OC1C=C(C)CC(N=[N+]=[N-])C1N
InChIInChI=1S/C12H22N4O/c1-4-9(5-2)17-11-7-8(3)6-10(12(11)13)15-16-14/h7,9-12H,4-6,13H2,1-3H3
InChIKeyWNVYGQQBROOKLS-UHFFFAOYSA-N
XLogP2.92
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine?
The IUPAC name of 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine (CID 59949977) is 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine.
What is the SMILES notation for 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine?
The canonical SMILES for 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine is CCC(CC)OC1C=C(C)CC(N=[N+]=[N-])C1N.
What is the InChIKey of 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine?
The InChIKey is WNVYGQQBROOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-9(5-2)17-11-7-8(3)6-10(12(11)13)15-16-14/h7,9-12H,4-6,13H2,1-3H3.
What are the key properties of 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine?
6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine has a molecular weight of 238.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-amine is sourced from PubChem (CID 59949977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).