3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine

C14H21ClFNO — CID 115595668

IUPAC3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyRHUAKHAAEOOHPC-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.78
Rot. Bonds9

About 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine

3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine (PubChem CID 115595668) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
PubChem CID115595668
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3
InChIKeyRHUAKHAAEOOHPC-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

3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine (CID 115595668) is 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine is CCCCOCCCNCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is RHUAKHAAEOOHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-2-3-8-18-9-4-7-17-11-12-5-6-13(15)14(16)10-12/h5-6,10,17H,2-4,7-9,11H2,1H3.
What are the key properties of 3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
3-butoxy-N-[(4-chloro-3-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-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115595668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).