N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine

C11H19NO — CID 88831256

IUPACN-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine
SMILESCCCCNCOC1=C=CCCC1
InChIInChI=1S/C11H19NO/c1-2-3-9-12-10-13-11-7-5-4-6-8-11/h5,12H,2-4,6,8-10H2,1H3
InChIKeyDOBRGUPJHABCFR-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.57
Rot. Bonds6

About N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine

N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine (PubChem CID 88831256) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine
PubChem CID88831256
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine
SMILESCCCCNCOC1=C=CCCC1
InChIInChI=1S/C11H19NO/c1-2-3-9-12-10-13-11-7-5-4-6-8-11/h5,12H,2-4,6,8-10H2,1H3
InChIKeyDOBRGUPJHABCFR-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine?
The IUPAC name of N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine (CID 88831256) is N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine.
What is the SMILES notation for N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine?
The canonical SMILES for N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine is CCCCNCOC1=C=CCCC1.
What is the InChIKey of N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine?
The InChIKey is DOBRGUPJHABCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-9-12-10-13-11-7-5-4-6-8-11/h5,12H,2-4,6,8-10H2,1H3.
What are the key properties of N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine?
N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,2-dien-1-yloxymethyl)butan-1-amine is sourced from PubChem (CID 88831256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).