3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine

C21H27N — CID 137482907

IUPAC3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine
SMILESCc1ccc(/C=C\CCc2cccc(CCCN)c2)cc1C
InChIInChI=1S/C21H27N/c1-17-12-13-21(15-18(17)2)8-4-3-7-19-9-5-10-20(16-19)11-6-14-22/h4-5,8-10,12-13,15-16H,3,6-7,11,14,22H2,1-2H3/b8-4-
InChIKeyKJERTYLVLJCIQJ-YWEYNIOJSA-N
MW293.45 g/mol
LogP4.84
Rot. Bonds7

About 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine

3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine (PubChem CID 137482907) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine
PubChem CID137482907
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine
SMILESCc1ccc(/C=C\CCc2cccc(CCCN)c2)cc1C
InChIInChI=1S/C21H27N/c1-17-12-13-21(15-18(17)2)8-4-3-7-19-9-5-10-20(16-19)11-6-14-22/h4-5,8-10,12-13,15-16H,3,6-7,11,14,22H2,1-2H3/b8-4-
InChIKeyKJERTYLVLJCIQJ-YWEYNIOJSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methylphenyl)propan-1-amine
CID 12666388
3-[3-[(Z)-2-(2,5-dimethylphenyl)ethenyl]phenyl]propan-1-amine
CID 25100109
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
4-[(E)-but-1-enyl]-1,2-dimethylbenzene;methanamine
CID 144895148
4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 76997063
4-but-1-enyl-1,2-dimethylbenzene
CID 54516988
2-[3-(4-aminobut-1-enyl)phenyl]ethanol
CID 170486870
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
4-(3,4-dimethylphenyl)-N-ethylbut-3-en-1-amine
CID 79592282
5-(4-aminobut-1-enyl)-2-methylphenol
CID 170486582

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine (CID 137482907) is 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine is Cc1ccc(/C=C\CCc2cccc(CCCN)c2)cc1C.
What is the InChIKey of 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine?
The InChIKey is KJERTYLVLJCIQJ-YWEYNIOJSA-N. The full InChI is InChI=1S/C21H27N/c1-17-12-13-21(15-18(17)2)8-4-3-7-19-9-5-10-20(16-19)11-6-14-22/h4-5,8-10,12-13,15-16H,3,6-7,11,14,22H2,1-2H3/b8-4-.
What are the key properties of 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine?
3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-4-(3,4-dimethylphenyl)but-3-enyl]phenyl]propan-1-amine is sourced from PubChem (CID 137482907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).