N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline

C13H15NO — CID 71022096

IUPACN-(5-methoxycyclohexa-1,5-dien-1-yl)aniline
SMILESCOC1=CC(Nc2ccccc2)=CCC1
InChIInChI=1S/C13H15NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-4,6-8,10,14H,5,9H2,1H3
InChIKeySFCMSZGAKWOZMJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.31
Rot. Bonds3

About N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline

N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline (PubChem CID 71022096) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound NameN-(5-methoxycyclohexa-1,5-dien-1-yl)aniline
PubChem CID71022096
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC NameN-(5-methoxycyclohexa-1,5-dien-1-yl)aniline
SMILESCOC1=CC(Nc2ccccc2)=CCC1
InChIInChI=1S/C13H15NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-4,6-8,10,14H,5,9H2,1H3
InChIKeySFCMSZGAKWOZMJ-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline (CID 71022096) is N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline is COC1=CC(Nc2ccccc2)=CCC1.
What is the InChIKey of N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is SFCMSZGAKWOZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-4,6-8,10,14H,5,9H2,1H3.
What are the key properties of N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline?
N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 201.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxycyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 71022096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).