(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine

C13H19NO — CID 82077157

IUPAC(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
SMILESCOc1cc(C)c(/C=C/CCN)cc1C
InChIInChI=1S/C13H19NO/c1-10-9-13(15-3)11(2)8-12(10)6-4-5-7-14/h4,6,8-9H,5,7,14H2,1-3H3/b6-4+
InChIKeyQLUSAEVWQNSPGW-GQCTYLIASA-N
MW205.30 g/mol
LogP2.67
Rot. Bonds4

About (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine

(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine (PubChem CID 82077157) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
PubChem CID82077157
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
SMILESCOc1cc(C)c(/C=C/CCN)cc1C
InChIInChI=1S/C13H19NO/c1-10-9-13(15-3)11(2)8-12(10)6-4-5-7-14/h4,6,8-9H,5,7,14H2,1-3H3/b6-4+
InChIKeyQLUSAEVWQNSPGW-GQCTYLIASA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
CID 170478636
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
CID 76996979
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-6-(2,5-dimethoxy-4-methylphenyl)-2-methylhex-5-en-2-amine
CID 98017457
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
(E)-3-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(4-aminobut-1-enyl)-4-methylphenol
CID 170486573
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine (CID 82077157) is (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine is COc1cc(C)c(/C=C/CCN)cc1C.
What is the InChIKey of (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine?
The InChIKey is QLUSAEVWQNSPGW-GQCTYLIASA-N. The full InChI is InChI=1S/C13H19NO/c1-10-9-13(15-3)11(2)8-12(10)6-4-5-7-14/h4,6,8-9H,5,7,14H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine?
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine is sourced from PubChem (CID 82077157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).