N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine

C13H17ClFNO — CID 112609714

IUPACN-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OC/C=C/Cl
InChIInChI=1S/C13H17ClFNO/c1-2-8-16-10-11-5-3-6-12(15)13(11)17-9-4-7-14/h3-7,16H,2,8-10H2,1H3/b7-4+
InChIKeyMMNIKZGJBFLDDW-QPJJXVBHSA-N
MW257.74 g/mol
LogP3.46
Rot. Bonds7

About N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine

N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 112609714) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
PubChem CID112609714
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OC/C=C/Cl
InChIInChI=1S/C13H17ClFNO/c1-2-8-16-10-11-5-3-6-12(15)13(11)17-9-4-7-14/h3-7,16H,2,8-10H2,1H3/b7-4+
InChIKeyMMNIKZGJBFLDDW-QPJJXVBHSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.46
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-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
N-[[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 115953540
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[[3-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 112640473
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-carbamoyl-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953491
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine (CID 112609714) is N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1cccc(F)c1OC/C=C/Cl.
What is the InChIKey of N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is MMNIKZGJBFLDDW-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-8-16-10-11-5-3-6-12(15)13(11)17-9-4-7-14/h3-7,16H,2,8-10H2,1H3/b7-4+.
What are the key properties of N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine?
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 112609714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).