4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline

C27H41N3O — CID 142905017

IUPAC4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline
SMILESC/C=C(\C)NC(CCC)c1cccc(N)c1.C=CC(=C)C1(C)C=C(OC)C(NC)=CC1
InChIInChI=1S/C14H22N2.C13H19NO/c1-4-7-14(16-11(3)5-2)12-8-6-9-13(15)10-12;1-6-10(2)13(3)8-7-11(14-4)12(9-13)15-5/h5-6,8-10,14,16H,4,7,15H2,1-3H3;6-7,9,14H,1-2,8H2,3-5H3/b11-5+;
InChIKeyYOMWIHIKZWKOAO-HMXKFKBXSA-N
MW423.65 g/mol
LogP6.40
Rot. Bonds9

About 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline

4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline (PubChem CID 142905017) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline
PubChem CID142905017
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline
SMILESC/C=C(\C)NC(CCC)c1cccc(N)c1.C=CC(=C)C1(C)C=C(OC)C(NC)=CC1
InChIInChI=1S/C14H22N2.C13H19NO/c1-4-7-14(16-11(3)5-2)12-8-6-9-13(15)10-12;1-6-10(2)13(3)8-7-11(14-4)12(9-13)15-5/h5-6,8-10,14,16H,4,7,15H2,1-3H3;6-7,9,14H,1-2,8H2,3-5H3/b11-5+;
InChIKeyYOMWIHIKZWKOAO-HMXKFKBXSA-N
XLogP6.40
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline?
The IUPAC name of 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline (CID 142905017) is 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline?
The canonical SMILES for 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline is C/C=C(\C)NC(CCC)c1cccc(N)c1.C=CC(=C)C1(C)C=C(OC)C(NC)=CC1.
What is the InChIKey of 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline?
The InChIKey is YOMWIHIKZWKOAO-HMXKFKBXSA-N. The full InChI is InChI=1S/C14H22N2.C13H19NO/c1-4-7-14(16-11(3)5-2)12-8-6-9-13(15)10-12;1-6-10(2)13(3)8-7-11(14-4)12(9-13)15-5/h5-6,8-10,14,16H,4,7,15H2,1-3H3;6-7,9,14H,1-2,8H2,3-5H3/b11-5+;.
What are the key properties of 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline?
4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline has a molecular weight of 423.65 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline is sourced from PubChem (CID 142905017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).