2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine

C14H20ClF2N — CID 114145599

IUPAC2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cc(F)ccc1F
InChIInChI=1S/C14H20ClF2N/c1-2-3-11(6-7-15)9-18-10-12-8-13(16)4-5-14(12)17/h4-5,8,11,18H,2-3,6-7,9-10H2,1H3
InChIKeyAHNIRBXMAVFOEC-UHFFFAOYSA-N
MW275.77 g/mol
LogP4.10
Rot. Bonds8

About 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine

2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine (PubChem CID 114145599) has the molecular formula C14H20ClF2N and a molecular weight of 275.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
PubChem CID114145599
Molecular FormulaC14H20ClF2N
Molecular Weight275.77 g/mol
Exact Mass275.13
IUPAC Name2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1cc(F)ccc1F
InChIInChI=1S/C14H20ClF2N/c1-2-3-11(6-7-15)9-18-10-12-8-13(16)4-5-14(12)17/h4-5,8,11,18H,2-3,6-7,9-10H2,1H3
InChIKeyAHNIRBXMAVFOEC-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 54.10
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-fluorophenyl)methyl]pentan-1-amine
CID 106117128
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 106117175
1-(4-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63795497
2-cyclopropyl-N-[(2,5-difluorophenyl)methyl]propan-1-amine
CID 115592592
1-[(2,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 111421909
N-[(2,5-difluorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966818
2-(2-chloroethyl)-N-[(5-ethylthiophen-2-yl)methyl]pentan-1-amine
CID 106117199
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
CID 114757613
2-[(2,4-difluorophenyl)methyl]-N-ethylpentan-1-amine
CID 62528521
2-ethyl-N-[(2-fluoro-5-methylphenyl)methyl]hexan-1-amine
CID 114053767

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine (CID 114145599) is 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine is CCCC(CCCl)CNCc1cc(F)ccc1F.
What is the InChIKey of 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine?
The InChIKey is AHNIRBXMAVFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N/c1-2-3-11(6-7-15)9-18-10-12-8-13(16)4-5-14(12)17/h4-5,8,11,18H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine?
2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine has a molecular weight of 275.77 g/mol, XLogP of 4.10, 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-[(2,5-difluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 114145599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).