(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine

C13H18ClNO — CID 106437319

IUPAC(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESCOc1ccc(CCNC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-11(9-14)10-15-8-7-12-3-5-13(16-2)6-4-12/h3-6,9,15H,7-8,10H2,1-2H3/b11-9+
InChIKeyACHWIBXJKQJYTP-PKNBQFBNSA-N
MW239.75 g/mol
LogP2.97
Rot. Bonds6

About (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine

(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine (PubChem CID 106437319) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
PubChem CID106437319
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESCOc1ccc(CCNC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-11(9-14)10-15-8-7-12-3-5-13(16-2)6-4-12/h3-6,9,15H,7-8,10H2,1-2H3/b11-9+
InChIKeyACHWIBXJKQJYTP-PKNBQFBNSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
ethyl 2-[2-(4-methoxyphenyl)ethylamino]acetate
CID 28574259
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
2-[2-(4-methoxyphenyl)ethylamino]-N-propylacetamide
CID 28574182
N-[2-(4-methoxyphenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328049
N'-[2-(4-methoxyphenyl)ethyl]-N-[2-(4-methylphenyl)ethyl]ethane-1,2-diamine
CID 23394676
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
1-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82101484
N-[(3-chlorocyclobutyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66006279

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine (CID 106437319) is (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine is COc1ccc(CCNC/C(C)=C/Cl)cc1.
What is the InChIKey of (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The InChIKey is ACHWIBXJKQJYTP-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-11(9-14)10-15-8-7-12-3-5-13(16-2)6-4-12/h3-6,9,15H,7-8,10H2,1-2H3/b11-9+.
What are the key properties of (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).