N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine

C12H19NO — CID 89377011

IUPACN-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESCOCC/C(C)=C/NC1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-11(8-9-14-2)10-13-12-6-4-3-5-7-12/h4,6-7,10,13H,3,5,8-9H2,1-2H3/b11-10+
InChIKeyHJSOOJCRFWJPON-ZHACJKMWSA-N
MW193.29 g/mol
LogP2.75
Rot. Bonds5

About N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine

N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 89377011) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine
PubChem CID89377011
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC NameN-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESCOCC/C(C)=C/NC1=CCCC=C1
InChIInChI=1S/C12H19NO/c1-11(8-9-14-2)10-13-12-6-4-3-5-7-12/h4,6-7,10,13H,3,5,8-9H2,1-2H3/b11-10+
InChIKeyHJSOOJCRFWJPON-ZHACJKMWSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine (CID 89377011) is N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine is COCC/C(C)=C/NC1=CCCC=C1.
What is the InChIKey of N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is HJSOOJCRFWJPON-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(8-9-14-2)10-13-12-6-4-3-5-7-12/h4,6-7,10,13H,3,5,8-9H2,1-2H3/b11-10+.
What are the key properties of N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine?
N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methoxy-2-methylbut-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89377011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).