3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine

C21H27NO — CID 2581421

IUPAC3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO/c1-4-15-22-16-8-17-23-20-13-11-19(12-14-20)21(2,3)18-9-6-5-7-10-18/h4-7,9-14,22H,1,8,15-17H2,2-3H3
InChIKeyJVFUNOJJRFQCJP-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.56
Rot. Bonds9

About 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine

3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine (PubChem CID 2581421) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
PubChem CID2581421
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO/c1-4-15-22-16-8-17-23-20-13-11-19(12-14-20)21(2,3)18-9-6-5-7-10-18/h4-7,9-14,22H,1,8,15-17H2,2-3H3
InChIKeyJVFUNOJJRFQCJP-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanamine
CID 39291581
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene
CID 158223803
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
2-N,2-N,2-trimethyl-1-N-(3-phenoxypropyl)propane-1,2-diamine
CID 60693914
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
CID 63516544
1-(2-methylprop-2-enoxy)-4-(2-phenylpropan-2-yl)benzene
CID 139631745

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine (CID 2581421) is 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine is C=CCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine?
The InChIKey is JVFUNOJJRFQCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-4-15-22-16-8-17-23-20-13-11-19(12-14-20)21(2,3)18-9-6-5-7-10-18/h4-7,9-14,22H,1,8,15-17H2,2-3H3.
What are the key properties of 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine?
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine has a molecular weight of 309.45 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 2581421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).