1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine

C17H27NO — CID 54849551

IUPAC1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
SMILESC=CCc1cc(C(N)CC)ccc1OCCC(C)C
InChIInChI=1S/C17H27NO/c1-5-7-15-12-14(16(18)6-2)8-9-17(15)19-11-10-13(3)4/h5,8-9,12-13,16H,1,6-7,10-11,18H2,2-4H3
InChIKeyXNYKERYJNLTBME-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.25
Rot. Bonds8

About 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine

1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine (PubChem CID 54849551) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
PubChem CID54849551
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
SMILESC=CCc1cc(C(N)CC)ccc1OCCC(C)C
InChIInChI=1S/C17H27NO/c1-5-7-15-12-14(16(18)6-2)8-9-17(15)19-11-10-13(3)4/h5,8-9,12-13,16H,1,6-7,10-11,18H2,2-4H3
InChIKeyXNYKERYJNLTBME-UHFFFAOYSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylpropoxy)-3-prop-2-enylphenyl]ethanamine
CID 54849719
2-(3-methylbutoxy)-1-prop-2-enyl-4-propoxybenzene
CID 24770649
2-(3-methylbutoxy)-1-prop-2-enyl-3-propoxybenzene
CID 24770494
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655
1-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
2-(3-methylbutoxy)-4-prop-2-enylphenol
CID 24770349
4-(3-methylbutoxy)-2-prop-2-enylphenol
CID 24770421
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
methyl 2-(4-methoxy-3-prop-2-enylphenyl)propanoate
CID 58973658
ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
CID 131710146
4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
1-(4-hept-6-enoxyphenyl)propan-1-amine
CID 107006008

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine?
The IUPAC name of 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine (CID 54849551) is 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine.
What is the SMILES notation for 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine?
The canonical SMILES for 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine is C=CCc1cc(C(N)CC)ccc1OCCC(C)C.
What is the InChIKey of 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine?
The InChIKey is XNYKERYJNLTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-7-15-12-14(16(18)6-2)8-9-17(15)19-11-10-13(3)4/h5,8-9,12-13,16H,1,6-7,10-11,18H2,2-4H3.
What are the key properties of 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine?
1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine is sourced from PubChem (CID 54849551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).