4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline

C16H26N2 — CID 104501778

IUPAC4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline
SMILESC=CCN(CCC(C)c1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H26N2/c1-5-11-18(13(2)3)12-10-14(4)15-6-8-16(17)9-7-15/h5-9,13-14H,1,10-12,17H2,2-4H3
InChIKeyGIGCDCXOVIYGKP-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.66
Rot. Bonds7

About 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline

4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline (PubChem CID 104501778) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline
PubChem CID104501778
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline
SMILESC=CCN(CCC(C)c1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H26N2/c1-5-11-18(13(2)3)12-10-14(4)15-6-8-16(17)9-7-15/h5-9,13-14H,1,10-12,17H2,2-4H3
InChIKeyGIGCDCXOVIYGKP-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[tert-butyl(prop-2-enyl)amino]butan-2-yl]aniline
CID 104501779
4-[4-(diethylamino)butan-2-yl]aniline
CID 104501389
4-[2-[bis(prop-2-enyl)amino]propyl]aniline
CID 82255975
3-phenyl-N-(3-phenylbutyl)-N-propan-2-ylbutan-1-amine
CID 15365768
4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline
CID 104501462
4-[4-[methyl(2-methylprop-2-enyl)amino]butan-2-yl]aniline
CID 113498668
4-[4-[methyl(4-methylpentan-2-yl)amino]butan-2-yl]aniline
CID 104501576
4-[4-[butyl(ethyl)amino]butan-2-yl]aniline
CID 113419964
2-(4-aminophenyl)-2-methyl-N-propan-2-yl-N-prop-2-enylpropanamide
CID 80556777
1-N-propan-2-yl-1-N-prop-2-enylhexane-1,5-diamine
CID 82854057
4-[4-[cyclohexyl(methyl)amino]butan-2-yl]aniline
CID 104501405
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
CID 104501623

Frequently Asked Questions

What is the IUPAC name of 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline?
The IUPAC name of 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline (CID 104501778) is 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline.
What is the SMILES notation for 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline?
The canonical SMILES for 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline is C=CCN(CCC(C)c1ccc(N)cc1)C(C)C.
What is the InChIKey of 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline?
The InChIKey is GIGCDCXOVIYGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-11-18(13(2)3)12-10-14(4)15-6-8-16(17)9-7-15/h5-9,13-14H,1,10-12,17H2,2-4H3.
What are the key properties of 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline?
4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline has a molecular weight of 246.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline is sourced from PubChem (CID 104501778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).