N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline

C21H25NO — CID 139761075

IUPACN,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
SMILESC=CC=C(c1ccccc1)c1ccc(N(CC)CC)cc1OC
InChIInChI=1S/C21H25NO/c1-5-11-19(17-12-9-8-10-13-17)20-15-14-18(16-21(20)23-4)22(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3
InChIKeyKLRRAKYAYWUSIR-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.16
Rot. Bonds7

About N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline

N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline (PubChem CID 139761075) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
PubChem CID139761075
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC NameN,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
SMILESC=CC=C(c1ccccc1)c1ccc(N(CC)CC)cc1OC
InChIInChI=1S/C21H25NO/c1-5-11-19(17-12-9-8-10-13-17)20-15-14-18(16-21(20)23-4)22(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3
InChIKeyKLRRAKYAYWUSIR-UHFFFAOYSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline?
The IUPAC name of N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline (CID 139761075) is N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline?
The canonical SMILES for N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline is C=CC=C(c1ccccc1)c1ccc(N(CC)CC)cc1OC.
What is the InChIKey of N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline?
The InChIKey is KLRRAKYAYWUSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-5-11-19(17-12-9-8-10-13-17)20-15-14-18(16-21(20)23-4)22(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3.
What are the key properties of N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline?
N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline has a molecular weight of 307.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline is sourced from PubChem (CID 139761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).