(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine

C16H25NO — CID 130442152

IUPAC(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\C)OCN(CCCC)[C@H]1C=CC=CC1
InChIInChI=1S/C16H25NO/c1-4-6-13-17(14-18-15(3)10-5-2)16-11-8-7-9-12-16/h5,7-11,16H,2,4,6,12-14H2,1,3H3/b15-10+/t16-/m0/s1
InChIKeyAIARAJWTFHPJGC-KMPOOHAWSA-N
MW247.38 g/mol
LogP4.04
Rot. Bonds8

About (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine

(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine (PubChem CID 130442152) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine
PubChem CID130442152
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine
SMILESC=C/C=C(\C)OCN(CCCC)[C@H]1C=CC=CC1
InChIInChI=1S/C16H25NO/c1-4-6-13-17(14-18-15(3)10-5-2)16-11-8-7-9-12-16/h5,7-11,16H,2,4,6,12-14H2,1,3H3/b15-10+/t16-/m0/s1
InChIKeyAIARAJWTFHPJGC-KMPOOHAWSA-N
XLogP4.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine (CID 130442152) is (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine is C=C/C=C(\C)OCN(CCCC)[C@H]1C=CC=CC1.
What is the InChIKey of (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is AIARAJWTFHPJGC-KMPOOHAWSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-6-13-17(14-18-15(3)10-5-2)16-11-8-7-9-12-16/h5,7-11,16H,2,4,6,12-14H2,1,3H3/b15-10+/t16-/m0/s1.
What are the key properties of (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine?
(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 247.38 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 130442152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).