N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine

C15H20ClNO2 — CID 60878931

IUPACN-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine
SMILESC/C=C/COc1c(Cl)cc(CNC2CC2)cc1OC
InChIInChI=1S/C15H20ClNO2/c1-3-4-7-19-15-13(16)8-11(9-14(15)18-2)10-17-12-5-6-12/h3-4,8-9,12,17H,5-7,10H2,1-2H3/b4-3+
InChIKeyJLQHONWVTUCQFY-ONEGZZNKSA-N
MW281.78 g/mol
LogP3.56
Rot. Bonds7

About N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine

N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 60878931) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine
PubChem CID60878931
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC NameN-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine
SMILESC/C=C/COc1c(Cl)cc(CNC2CC2)cc1OC
InChIInChI=1S/C15H20ClNO2/c1-3-4-7-19-15-13(16)8-11(9-14(15)18-2)10-17-12-5-6-12/h3-4,8-9,12,17H,5-7,10H2,1-2H3/b4-3+
InChIKeyJLQHONWVTUCQFY-ONEGZZNKSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]cyclopropanamine
CID 60878743
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 76983294
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907
N-[(3,5-dichloro-4-methoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 51138205
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43223600
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081610

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine (CID 60878931) is N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine is C/C=C/COc1c(Cl)cc(CNC2CC2)cc1OC.
What is the InChIKey of N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is JLQHONWVTUCQFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-3-4-7-19-15-13(16)8-11(9-14(15)18-2)10-17-12-5-6-12/h3-4,8-9,12,17H,5-7,10H2,1-2H3/b4-3+.
What are the key properties of N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine?
N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 281.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60878931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).