2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine

C14H20ClNO — CID 106833860

IUPAC2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-4-8-17-9-7-16-11-13-6-5-12(2)14(15)10-13/h3,5-6,10,16H,1,4,7-9,11H2,2H3
InChIKeyKWNWUGQVJTVPKO-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.33
Rot. Bonds8

About 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine

2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 106833860) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID106833860
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-4-8-17-9-7-16-11-13-6-5-12(2)14(15)10-13/h3,5-6,10,16H,1,4,7-9,11H2,2H3
InChIKeyKWNWUGQVJTVPKO-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.33
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-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
2-but-3-enoxy-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 103854378
2-but-3-enoxy-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]ethanamine
CID 103854347
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
CID 103854477
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 113339105
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
CID 103923899
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine (CID 106833860) is 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine is C=CCCOCCNCc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is KWNWUGQVJTVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-4-8-17-9-7-16-11-13-6-5-12(2)14(15)10-13/h3,5-6,10,16H,1,4,7-9,11H2,2H3.
What are the key properties of 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine?
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 253.77 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).