(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine

C15H23NO — CID 115111046

IUPAC(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine
SMILESCOC(C)(C)CCc1ccc(/C=C/CN)cc1
InChIInChI=1S/C15H23NO/c1-15(2,17-3)11-10-14-8-6-13(7-9-14)5-4-12-16/h4-9H,10-12,16H2,1-3H3/b5-4+
InChIKeyKWKZXBKJIAMYHG-SNAWJCMRSA-N
MW233.35 g/mol
LogP3.02
Rot. Bonds6

About (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine

(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine (PubChem CID 115111046) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine
PubChem CID115111046
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine
SMILESCOC(C)(C)CCc1ccc(/C=C/CN)cc1
InChIInChI=1S/C15H23NO/c1-15(2,17-3)11-10-14-8-6-13(7-9-14)5-4-12-16/h4-9H,10-12,16H2,1-3H3/b5-4+
InChIKeyKWKZXBKJIAMYHG-SNAWJCMRSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(3-methoxy-3-methylbutyl)phenyl]butan-1-amine
CID 117115635
1-[4-(3-methoxy-3-methylbutyl)phenyl]-2-methylpropan-2-amine
CID 117111980
2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile
CID 115110938
1-[[4-(3-methoxy-3-methylbutyl)phenyl]methyl]cyclopropan-1-amine
CID 117116075
(E)-3-[4-(2-methylsulfonylethyl)phenyl]prop-2-en-1-amine
CID 115111051
1-[(E)-but-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991602
1-[4-(3-aminoprop-1-enyl)phenyl]propan-2-one
CID 169463829
(E)-3-(3-tert-butyl-4-methoxyphenyl)prop-2-en-1-amine
CID 82286004
4-[(E)-3-aminoprop-1-enyl]-N-ethylaniline
CID 171836943
(Z)-3-(4-bromophenyl)prop-2-en-1-amine
CID 124584834
(Z)-3-(4-chlorophenyl)prop-2-en-1-amine
CID 58952108
2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
CID 117108518

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine (CID 115111046) is (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine is COC(C)(C)CCc1ccc(/C=C/CN)cc1.
What is the InChIKey of (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine?
The InChIKey is KWKZXBKJIAMYHG-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23NO/c1-15(2,17-3)11-10-14-8-6-13(7-9-14)5-4-12-16/h4-9H,10-12,16H2,1-3H3/b5-4+.
What are the key properties of (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine?
(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine has a molecular weight of 233.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 115111046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).