N-(3-methylbut-3-enyl)-4-phenoxyaniline

C17H19NO — CID 114471890

IUPACN-(3-methylbut-3-enyl)-4-phenoxyaniline
SMILESC=C(C)CCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H19NO/c1-14(2)12-13-18-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3
InChIKeyLWUCVOPAVIQYDH-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.86
Rot. Bonds6

About N-(3-methylbut-3-enyl)-4-phenoxyaniline

N-(3-methylbut-3-enyl)-4-phenoxyaniline (PubChem CID 114471890) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is N-(3-methylbut-3-enyl)-4-phenoxyaniline.

Molecular Properties

Compound NameN-(3-methylbut-3-enyl)-4-phenoxyaniline
PubChem CID114471890
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC NameN-(3-methylbut-3-enyl)-4-phenoxyaniline
SMILESC=C(C)CCNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H19NO/c1-14(2)12-13-18-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3
InChIKeyLWUCVOPAVIQYDH-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471877
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
N'-hydroxy-3-(4-phenoxyanilino)propanimidamide
CID 77026681
N-butyl-4-phenoxyaniline
CID 4712110
N-(4-methoxyphenyl)-3-(4-phenoxyanilino)propanamide
CID 109039635
3-(4-methoxyanilino)-N-(4-phenoxyphenyl)propanamide
CID 109039699
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
N-benzyl-N-methyl-3-(4-phenoxyanilino)propanamide
CID 109020512
N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
CID 114471916
3-(4-phenoxyanilino)-1-thiophen-2-ylpropan-1-one
CID 4110944

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-enyl)-4-phenoxyaniline?
The IUPAC name of N-(3-methylbut-3-enyl)-4-phenoxyaniline (CID 114471890) is N-(3-methylbut-3-enyl)-4-phenoxyaniline.
What is the SMILES notation for N-(3-methylbut-3-enyl)-4-phenoxyaniline?
The canonical SMILES for N-(3-methylbut-3-enyl)-4-phenoxyaniline is C=C(C)CCNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(3-methylbut-3-enyl)-4-phenoxyaniline?
The InChIKey is LWUCVOPAVIQYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-14(2)12-13-18-15-8-10-17(11-9-15)19-16-6-4-3-5-7-16/h3-11,18H,1,12-13H2,2H3.
What are the key properties of N-(3-methylbut-3-enyl)-4-phenoxyaniline?
N-(3-methylbut-3-enyl)-4-phenoxyaniline has a molecular weight of 253.34 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-enyl)-4-phenoxyaniline is sourced from PubChem (CID 114471890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).