3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine

C14H21ClFNO — CID 115695701

IUPAC3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO/c1-2-3-9-18-10-5-8-17-11-12-6-4-7-13(15)14(12)16/h4,6-7,17H,2-3,5,8-11H2,1H3
InChIKeyQOWPRUJHNWJWME-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.78
Rot. Bonds9

About 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine

3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 115695701) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
PubChem CID115695701
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO/c1-2-3-9-18-10-5-8-17-11-12-6-4-7-13(15)14(12)16/h4,6-7,17H,2-3,5,8-11H2,1H3
InChIKeyQOWPRUJHNWJWME-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.78
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

2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
N-[(3-chloro-2-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320165
2-[(3-butoxypropylamino)methyl]aniline
CID 83958629
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine (CID 115695701) is 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine is CCCCOCCCNCc1cccc(Cl)c1F.
What is the InChIKey of 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is QOWPRUJHNWJWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-2-3-9-18-10-5-8-17-11-12-6-4-7-13(15)14(12)16/h4,6-7,17H,2-3,5,8-11H2,1H3.
What are the key properties of 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine?
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).