1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol

C11H20N2O — CID 89163851

IUPAC1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol
SMILESC=CCC(O)NC1C=CC(N)CC1C
InChIInChI=1S/C11H20N2O/c1-3-4-11(14)13-10-6-5-9(12)7-8(10)2/h3,5-6,8-11,13-14H,1,4,7,12H2,2H3
InChIKeyQJIIUVVOKDOHBE-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.76
Rot. Bonds4

About 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol

1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol (PubChem CID 89163851) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol.

Molecular Properties

Compound Name1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol
PubChem CID89163851
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol
SMILESC=CCC(O)NC1C=CC(N)CC1C
InChIInChI=1S/C11H20N2O/c1-3-4-11(14)13-10-6-5-9(12)7-8(10)2/h3,5-6,8-11,13-14H,1,4,7,12H2,2H3
InChIKeyQJIIUVVOKDOHBE-UHFFFAOYSA-N
XLogP0.76
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol?
The IUPAC name of 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol (CID 89163851) is 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol.
What is the SMILES notation for 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol?
The canonical SMILES for 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol is C=CCC(O)NC1C=CC(N)CC1C.
What is the InChIKey of 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol?
The InChIKey is QJIIUVVOKDOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-11(14)13-10-6-5-9(12)7-8(10)2/h3,5-6,8-11,13-14H,1,4,7,12H2,2H3.
What are the key properties of 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol?
1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol has a molecular weight of 196.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-6-methylcyclohex-2-en-1-yl)amino]but-3-en-1-ol is sourced from PubChem (CID 89163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).