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

C15H23ClFN — CID 102858667

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H23ClFN/c1-3-6-12(11-18-9-4-2)10-13-7-5-8-14(16)15(13)17/h5,7-8,12,18H,3-4,6,9-11H2,1-2H3
InChIKeyXAXAXMRMKDVQLX-UHFFFAOYSA-N
MW271.81 g/mol
LogP4.44
Rot. Bonds8

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

2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine (PubChem CID 102858667) has the molecular formula C15H23ClFN and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
PubChem CID102858667
Molecular FormulaC15H23ClFN
Molecular Weight271.81 g/mol
Exact Mass271.15
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H23ClFN/c1-3-6-12(11-18-9-4-2)10-13-7-5-8-14(16)15(13)17/h5,7-8,12,18H,3-4,6,9-11H2,1-2H3
InChIKeyXAXAXMRMKDVQLX-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-N-propylnonan-1-amine
CID 63520885
2-[(2,3-dichlorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 107309735
2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine
CID 113474189
N-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]pentan-1-amine
CID 113453859
1-(3-chloro-2-fluorophenyl)-5-methyl-N-propylhexan-2-amine
CID 82805491
3-(2,3-difluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 62528277
1-(3-chloro-2-fluorophenyl)-N-ethyl-3-propylhexan-2-amine
CID 102867344
2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63775947
1-(3-chloro-2-fluorophenyl)-2-(propylamino)ethanol
CID 114488975
2-[(2-chloro-3-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 112654146
1-(3-chloro-2-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 102857759
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 102858672

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine (CID 102858667) is 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine is CCCNCC(CCC)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine?
The InChIKey is XAXAXMRMKDVQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN/c1-3-6-12(11-18-9-4-2)10-13-7-5-8-14(16)15(13)17/h5,7-8,12,18H,3-4,6,9-11H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine is sourced from PubChem (CID 102858667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).