ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline

C24H36N2 — CID 142884267

IUPACethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline
SMILESC/C=C(\Cc1cc(N)ccc1C)c1cccc(CCCCC)c1.CCN
InChIInChI=1S/C22H29N.C2H7N/c1-4-6-7-9-18-10-8-11-20(14-18)19(5-2)15-21-16-22(23)13-12-17(21)3;1-2-3/h5,8,10-14,16H,4,6-7,9,15,23H2,1-3H3;2-3H2,1H3/b19-5+;
InChIKeyNFTOZHJPBAVEJP-JKEJZTEDSA-N
MW352.57 g/mol
LogP5.92
Rot. Bonds7

About ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline

ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline (PubChem CID 142884267) has the molecular formula C24H36N2 and a molecular weight of 352.57 g/mol. Its IUPAC name is ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline.

Molecular Properties

Compound Nameethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline
PubChem CID142884267
Molecular FormulaC24H36N2
Molecular Weight352.57 g/mol
Exact Mass352.29
IUPAC Nameethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline
SMILESC/C=C(\Cc1cc(N)ccc1C)c1cccc(CCCCC)c1.CCN
InChIInChI=1S/C22H29N.C2H7N/c1-4-6-7-9-18-10-8-11-20(14-18)19(5-2)15-21-16-22(23)13-12-17(21)3;1-2-3/h5,8,10-14,16H,4,6-7,9,15,23H2,1-3H3;2-3H2,1H3/b19-5+;
InChIKeyNFTOZHJPBAVEJP-JKEJZTEDSA-N
XLogP5.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentylaniline
CID 19911390
3-docosylaniline
CID 139654071
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
3-(2-aminoethyl)-4-methylaniline
CID 83384141
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
1,3-di(tetradecyl)benzene
CID 91053224
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
3-methyl-4-octylaniline
CID 139523093
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217

Frequently Asked Questions

What is the IUPAC name of ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline?
The IUPAC name of ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline (CID 142884267) is ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline.
What is the SMILES notation for ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline?
The canonical SMILES for ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline is C/C=C(\Cc1cc(N)ccc1C)c1cccc(CCCCC)c1.CCN.
What is the InChIKey of ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline?
The InChIKey is NFTOZHJPBAVEJP-JKEJZTEDSA-N. The full InChI is InChI=1S/C22H29N.C2H7N/c1-4-6-7-9-18-10-8-11-20(14-18)19(5-2)15-21-16-22(23)13-12-17(21)3;1-2-3/h5,8,10-14,16H,4,6-7,9,15,23H2,1-3H3;2-3H2,1H3/b19-5+;.
What are the key properties of ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline?
ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline has a molecular weight of 352.57 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;4-methyl-3-[(E)-2-(3-pentylphenyl)but-2-enyl]aniline is sourced from PubChem (CID 142884267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).