N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine

C12H21NO — CID 173159408

IUPACN-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCCC1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-14-11-5-9-13-10-8-12-6-3-2-4-7-12/h3,6-7,13H,2,4-5,8-11H2,1H3
InChIKeyYBFKZHCYLNSTPV-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.28
Rot. Bonds7

About N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine

N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine (PubChem CID 173159408) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine
PubChem CID173159408
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine
SMILESCOCCCNCCC1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-14-11-5-9-13-10-8-12-6-3-2-4-7-12/h3,6-7,13H,2,4-5,8-11H2,1H3
InChIKeyYBFKZHCYLNSTPV-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine?
The IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine (CID 173159408) is N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine?
The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine is COCCCNCCC1=CCCC=C1.
What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine?
The InChIKey is YBFKZHCYLNSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-14-11-5-9-13-10-8-12-6-3-2-4-7-12/h3,6-7,13H,2,4-5,8-11H2,1H3.
What are the key properties of N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine?
N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 173159408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).