(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine

C21H35NO — CID 146248100

IUPAC(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine
SMILESC=CC(=C)[C@]1(CCNC/C(C)=C/C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C21H35NO/c1-8-19(6)21(11-13-23-20(7,9-2)16-21)10-12-22-15-18(5)14-17(3)4/h8,14,22H,1,3,6,9-13,15-16H2,2,4-5,7H3/b18-14+/t20?,21-/m1/s1
InChIKeyHRGKVQHVCGDEDP-MKVKCSNDSA-N
MW317.52 g/mol
LogP5.20
Rot. Bonds9

About (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine

(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine (PubChem CID 146248100) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine
PubChem CID146248100
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine
SMILESC=CC(=C)[C@]1(CCNC/C(C)=C/C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C21H35NO/c1-8-19(6)21(11-13-23-20(7,9-2)16-21)10-12-22-15-18(5)14-17(3)4/h8,14,22H,1,3,6,9-13,15-16H2,2,4-5,7H3/b18-14+/t20?,21-/m1/s1
InChIKeyHRGKVQHVCGDEDP-MKVKCSNDSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine?
The IUPAC name of (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine (CID 146248100) is (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine.
What is the SMILES notation for (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine?
The canonical SMILES for (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine is C=CC(=C)[C@]1(CCNC/C(C)=C/C(=C)C)CCOC(C)(CC)C1.
What is the InChIKey of (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine?
The InChIKey is HRGKVQHVCGDEDP-MKVKCSNDSA-N. The full InChI is InChI=1S/C21H35NO/c1-8-19(6)21(11-13-23-20(7,9-2)16-21)10-12-22-15-18(5)14-17(3)4/h8,14,22H,1,3,6,9-13,15-16H2,2,4-5,7H3/b18-14+/t20?,21-/m1/s1.
What are the key properties of (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine?
(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine has a molecular weight of 317.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine is sourced from PubChem (CID 146248100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).