N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine

C12H16ClNO — CID 17157875

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-7-14-9-10-5-6-12(15-4-2)11(13)8-10/h3,5-6,8,14H,1,4,7,9H2,2H3
InChIKeyLAFNNXGPIXVZTE-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.01
Rot. Bonds6

About N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine

N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 17157875) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID17157875
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-7-14-9-10-5-6-12(15-4-2)11(13)8-10/h3,5-6,8,14H,1,4,7,9H2,2H3
InChIKeyLAFNNXGPIXVZTE-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.01
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-[(3-chloro-4-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 17158567
2-ethoxy-N,N-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]aniline
CID 84749230
N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006136
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
N-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)methanamine
CID 2213977
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17158461
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine (CID 17157875) is N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc(OCC)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is LAFNNXGPIXVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-7-14-9-10-5-6-12(15-4-2)11(13)8-10/h3,5-6,8,14H,1,4,7,9H2,2H3.
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine?
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 225.72 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 17157875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).