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

C13H18ClNO — CID 106437933

IUPAC(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESCOc1ccc([C@@H](C)NC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-10(8-14)9-15-11(2)12-4-6-13(16-3)7-5-12/h4-8,11,15H,9H2,1-3H3/b10-8+/t11-/m1/s1
InChIKeySIUZAMLZDAXUCI-RJCSOLBVSA-N
MW239.75 g/mol
LogP3.49
Rot. Bonds5

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

(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine (PubChem CID 106437933) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
PubChem CID106437933
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESCOc1ccc([C@@H](C)NC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-10(8-14)9-15-11(2)12-4-6-13(16-3)7-5-12/h4-8,11,15H,9H2,1-3H3/b10-8+/t11-/m1/s1
InChIKeySIUZAMLZDAXUCI-RJCSOLBVSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371487
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371407
(E)-3-chloro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437925
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-methylacetamide
CID 81371329
N'-hydroxy-2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethanimidamide
CID 81364426
1,3-bis[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 71136549
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 107899124
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine (CID 106437933) is (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine is COc1ccc([C@@H](C)NC/C(C)=C/Cl)cc1.
What is the InChIKey of (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
The InChIKey is SIUZAMLZDAXUCI-RJCSOLBVSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(8-14)9-15-11(2)12-4-6-13(16-3)7-5-12/h4-8,11,15H,9H2,1-3H3/b10-8+/t11-/m1/s1.
What are the key properties of (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine?
(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).