(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

C15H23N — CID 88988437

IUPAC(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC=C[C@@H]1C=CC(NCCCC)=CC1/C=C\C
InChIInChI=1S/C15H23N/c1-4-7-11-16-15-10-9-13(6-3)14(12-15)8-5-2/h5-6,8-10,12-14,16H,3-4,7,11H2,1-2H3/b8-5-/t13-,14?/m1/s1
InChIKeyOIFNZHVKTXSETE-IMGVBTNHSA-N
MW217.36 g/mol
LogP3.82
Rot. Bonds6

About (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine

(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 88988437) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
PubChem CID88988437
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine
SMILESC=C[C@@H]1C=CC(NCCCC)=CC1/C=C\C
InChIInChI=1S/C15H23N/c1-4-7-11-16-15-10-9-13(6-3)14(12-15)8-5-2/h5-6,8-10,12-14,16H,3-4,7,11H2,1-2H3/b8-5-/t13-,14?/m1/s1
InChIKeyOIFNZHVKTXSETE-IMGVBTNHSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine (CID 88988437) is (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is C=C[C@@H]1C=CC(NCCCC)=CC1/C=C\C.
What is the InChIKey of (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is OIFNZHVKTXSETE-IMGVBTNHSA-N. The full InChI is InChI=1S/C15H23N/c1-4-7-11-16-15-10-9-13(6-3)14(12-15)8-5-2/h5-6,8-10,12-14,16H,3-4,7,11H2,1-2H3/b8-5-/t13-,14?/m1/s1.
What are the key properties of (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine?
(4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 217.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-butyl-4-ethenyl-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88988437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).