N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine

C10H17NO — CID 165142320

IUPACN-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=C(OC)CCC=C1
InChIInChI=1S/C10H17NO/c1-3-11-8-9-6-4-5-7-10(9)12-2/h4,6,11H,3,5,7-8H2,1-2H3
InChIKeyUCLKRCKLOGOGHD-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.85
Rot. Bonds4

About N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine

N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine (PubChem CID 165142320) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine
PubChem CID165142320
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=C(OC)CCC=C1
InChIInChI=1S/C10H17NO/c1-3-11-8-9-6-4-5-7-10(9)12-2/h4,6,11H,3,5,7-8H2,1-2H3
InChIKeyUCLKRCKLOGOGHD-UHFFFAOYSA-N
XLogP1.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The IUPAC name of N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine (CID 165142320) is N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine is CCNCC1=C(OC)CCC=C1.
What is the InChIKey of N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine?
The InChIKey is UCLKRCKLOGOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-11-8-9-6-4-5-7-10(9)12-2/h4,6,11H,3,5,7-8H2,1-2H3.
What are the key properties of N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine?
N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine has a molecular weight of 167.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]ethanamine is sourced from PubChem (CID 165142320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).