N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine

C16H18ClFN2O — CID 117097753

IUPACN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
SMILESNCCCNc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H18ClFN2O/c17-13-3-2-12(16(18)10-13)11-21-15-6-4-14(5-7-15)20-9-1-8-19/h2-7,10,20H,1,8-9,11,19H2
InChIKeyKVRNEQRYXUGBMP-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.82
Rot. Bonds7

About N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine

N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine (PubChem CID 117097753) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
PubChem CID117097753
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
SMILESNCCCNc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H18ClFN2O/c17-13-3-2-12(16(18)10-13)11-21-15-6-4-14(5-7-15)20-9-1-8-19/h2-7,10,20H,1,8-9,11,19H2
InChIKeyKVRNEQRYXUGBMP-UHFFFAOYSA-N
XLogP3.82
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
CID 117097524
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 104980107
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
CID 114849176
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114847795
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382016
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 104980144
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-N'-hydroxyethanimidamide
CID 114849592
N'-(4-prop-2-enoxyphenyl)propane-1,3-diamine
CID 117097718

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine?
The IUPAC name of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine (CID 117097753) is N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine?
The canonical SMILES for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine is NCCCNc1ccc(OCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine?
The InChIKey is KVRNEQRYXUGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c17-13-3-2-12(16(18)10-13)11-21-15-6-4-14(5-7-15)20-9-1-8-19/h2-7,10,20H,1,8-9,11,19H2.
What are the key properties of N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine?
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine has a molecular weight of 308.78 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine is sourced from PubChem (CID 117097753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).