N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine

C12H19NO — CID 155313838

IUPACN-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=CC=C(C2CCOCC2)CC1
InChIInChI=1S/C12H19NO/c1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2,4,11,13H,3,5-9H2,1H3
InChIKeyCRQNLZIBVPPLEZ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds2

About N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine

N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 155313838) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine
PubChem CID155313838
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC NameN-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=CC=C(C2CCOCC2)CC1
InChIInChI=1S/C12H19NO/c1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2,4,11,13H,3,5-9H2,1H3
InChIKeyCRQNLZIBVPPLEZ-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine (CID 155313838) is N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine is CNC1=CC=C(C2CCOCC2)CC1.
What is the InChIKey of N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is CRQNLZIBVPPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-13-12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2,4,11,13H,3,5-9H2,1H3.
What are the key properties of N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine?
N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(oxan-4-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 155313838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).