2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine

C14H21ClFN — CID 106117128

IUPAC2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1ccccc1F
InChIInChI=1S/C14H21ClFN/c1-2-5-12(8-9-15)10-17-11-13-6-3-4-7-14(13)16/h3-4,6-7,12,17H,2,5,8-11H2,1H3
InChIKeyFJQNPQPCMKSMSG-UHFFFAOYSA-N
MW257.78 g/mol
LogP3.96
Rot. Bonds8

About 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine

2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine (PubChem CID 106117128) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine
PubChem CID106117128
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1ccccc1F
InChIInChI=1S/C14H21ClFN/c1-2-5-12(8-9-15)10-17-11-13-6-3-4-7-14(13)16/h3-4,6-7,12,17H,2,5,8-11H2,1H3
InChIKeyFJQNPQPCMKSMSG-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
CID 114145599
N-[(2,6-difluorophenyl)methyl]-N'-(naphthalen-1-ylmethyl)-2-propylpropane-1,3-diamine
CID 130392767
2,2-difluoro-N-[(2-fluorophenyl)methyl]ethanamine
CID 60922653
1-N-[(2-fluorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 61042939
2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 106117175
2-(2-chloroethyl)-N-[(5-ethylthiophen-2-yl)methyl]pentan-1-amine
CID 106117199
N-[2-(2-chloroethyl)pentyl]-2-(2-hydroxyphenyl)acetamide
CID 114145672
1-[(2-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 111421975
N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743
2-(2-chloroethyl)-N-(2,2-difluoroethyl)pentan-1-amine
CID 106117170
N-[2-(2-chloroethyl)pentyl]-2-ethylbenzamide
CID 106117548
N-ethyl-N'-[(2-fluorophenyl)methyl]ethane-1,2-diamine
CID 83962888

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine (CID 106117128) is 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine is CCCC(CCCl)CNCc1ccccc1F.
What is the InChIKey of 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine?
The InChIKey is FJQNPQPCMKSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-2-5-12(8-9-15)10-17-11-13-6-3-4-7-14(13)16/h3-4,6-7,12,17H,2,5,8-11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine?
2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 106117128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).