buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane

C22H31NO — CID 145029276

IUPACbuta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane
SMILESC=CC=C.CC.CC(c1ccc(Oc2ccccc2)cc1)N(C)C
InChIInChI=1S/C16H19NO.C4H6.C2H6/c1-13(17(2)3)14-9-11-16(12-10-14)18-15-7-5-4-6-8-15;1-3-4-2;1-2/h4-13H,1-3H3;3-4H,1-2H2;1-2H3
InChIKeyPAKNURQGPRAMIA-UHFFFAOYSA-N
MW325.50 g/mol
LogP6.49
Rot. Bonds5

About buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane

buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane (PubChem CID 145029276) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane
PubChem CID145029276
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Namebuta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane
SMILESC=CC=C.CC.CC(c1ccc(Oc2ccccc2)cc1)N(C)C
InChIInChI=1S/C16H19NO.C4H6.C2H6/c1-13(17(2)3)14-9-11-16(12-10-14)18-15-7-5-4-6-8-15;1-3-4-2;1-2/h4-13H,1-3H3;3-4H,1-2H2;1-2H3
InChIKeyPAKNURQGPRAMIA-UHFFFAOYSA-N
XLogP6.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
dimethylamino-(4-phenoxyphenyl)methanol
CID 116909552
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N,N',N'-trimethyl-1-(4-phenoxyphenyl)methanediamine
CID 116909235
N,N-dimethyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 116914623
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene
CID 143187809
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
2-(4-phenoxyphenyl)propanoic acid
CID 527817

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane?
The IUPAC name of buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane (CID 145029276) is buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane.
What is the SMILES notation for buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane?
The canonical SMILES for buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane is C=CC=C.CC.CC(c1ccc(Oc2ccccc2)cc1)N(C)C.
What is the InChIKey of buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane?
The InChIKey is PAKNURQGPRAMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C4H6.C2H6/c1-13(17(2)3)14-9-11-16(12-10-14)18-15-7-5-4-6-8-15;1-3-4-2;1-2/h4-13H,1-3H3;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane?
buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane has a molecular weight of 325.50 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane is sourced from PubChem (CID 145029276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).