N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine

C17H27NO — CID 115464424

IUPACN-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine
SMILESC/C=C/COCc1ccccc1CCNC(C)(C)C
InChIInChI=1S/C17H27NO/c1-5-6-13-19-14-16-10-8-7-9-15(16)11-12-18-17(2,3)4/h5-10,18H,11-14H2,1-4H3/b6-5+
InChIKeyOXFPPKUHPMUEGQ-AATRIKPKSA-N
MW261.41 g/mol
LogP3.71
Rot. Bonds7

About N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine

N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine (PubChem CID 115464424) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine
PubChem CID115464424
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine
SMILESC/C=C/COCc1ccccc1CCNC(C)(C)C
InChIInChI=1S/C17H27NO/c1-5-6-13-19-14-16-10-8-7-9-15(16)11-12-18-17(2,3)4/h5-10,18H,11-14H2,1-4H3/b6-5+
InChIKeyOXFPPKUHPMUEGQ-AATRIKPKSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.71
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

2-methyl-N-[2-[2-(2-propan-2-yloxyethoxymethyl)phenyl]ethyl]propan-2-amine
CID 115464581
N-[[2-(but-2-enoxymethyl)phenyl]methyl]propan-2-amine
CID 76943723
N-[2-[2-(cyclopentyloxymethyl)phenyl]ethyl]-2-methylpropan-2-amine
CID 115464481
1-[[(E)-but-2-enoxy]methyl]-2-[2-[2-[[(E)-but-2-enoxy]methyl]phenoxy]ethoxy]benzene
CID 102197349
2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]ethyl]propan-2-amine
CID 116793677
2-[2-(tert-butylamino)ethyl]benzonitrile
CID 107937025
2-methyl-N-[2-[2-[[propan-2-yl(propyl)amino]methyl]phenyl]ethyl]propan-2-amine
CID 115463638
N-ethyl-2-[2-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethanamine
CID 106667842
tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
CID 21062277
2-methyl-N-[2-[2-(pyrazol-1-ylmethyl)phenyl]ethyl]propan-2-amine
CID 115464297
N-[[2-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-2-amine
CID 115463579
N-[[2-[2-(tert-butylamino)ethyl]phenyl]methyl]-N,3-dimethylbutan-2-amine
CID 115463732

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine (CID 115464424) is N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine is C/C=C/COCc1ccccc1CCNC(C)(C)C.
What is the InChIKey of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?
The InChIKey is OXFPPKUHPMUEGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-6-13-19-14-16-10-8-7-9-15(16)11-12-18-17(2,3)4/h5-10,18H,11-14H2,1-4H3/b6-5+.
What are the key properties of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?
N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine has a molecular weight of 261.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).