3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine

C10H17NO — CID 118242317

IUPAC3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine
SMILESCOC1=C(C(C)C)CCC(N)=C1
InChIInChI=1S/C10H17NO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5,11H2,1-3H3
InChIKeyPNQNACMIHPJILJ-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.18
Rot. Bonds2

About 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine

3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine (PubChem CID 118242317) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine
PubChem CID118242317
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine
SMILESCOC1=C(C(C)C)CCC(N)=C1
InChIInChI=1S/C10H17NO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5,11H2,1-3H3
InChIKeyPNQNACMIHPJILJ-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine (CID 118242317) is 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine is COC1=C(C(C)C)CCC(N)=C1.
What is the InChIKey of 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine?
The InChIKey is PNQNACMIHPJILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5,11H2,1-3H3.
What are the key properties of 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine?
3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine has a molecular weight of 167.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propan-2-ylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 118242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).