N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine

C13H18ClNO2 — CID 66530458

IUPACN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OCC)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-6-15-9-10-7-12(16-3)13(17-5-2)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3
InChIKeyMOVSDCHDKDWBTF-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.02
Rot. Bonds7

About N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine

N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 66530458) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID66530458
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OCC)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-6-15-9-10-7-12(16-3)13(17-5-2)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3
InChIKeyMOVSDCHDKDWBTF-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529341
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66529796
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
1-but-3-enyl-2-chloro-4,5-diethoxybenzene
CID 83943749

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine (CID 66530458) is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine is C=CCNCc1cc(OC)c(OCC)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is MOVSDCHDKDWBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-6-15-9-10-7-12(16-3)13(17-5-2)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3.
What are the key properties of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine?
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 255.74 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 66530458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).