N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine

C14H20ClF2N — CID 105408917

IUPACN-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H20ClF2N/c1-3-14(4-2)18(6-5-15)10-11-7-12(16)9-13(17)8-11/h7-9,14H,3-6,10H2,1-2H3
InChIKeyRYPFSZFVCXETQJ-UHFFFAOYSA-N
MW275.77 g/mol
LogP4.19
Rot. Bonds7

About N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine

N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine (PubChem CID 105408917) has the molecular formula C14H20ClF2N and a molecular weight of 275.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
PubChem CID105408917
Molecular FormulaC14H20ClF2N
Molecular Weight275.77 g/mol
Exact Mass275.13
IUPAC NameN-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H20ClF2N/c1-3-14(4-2)18(6-5-15)10-11-7-12(16)9-13(17)8-11/h7-9,14H,3-6,10H2,1-2H3
InChIKeyRYPFSZFVCXETQJ-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-Chloroethyl)dibenzylamine
CID 5820
Benzyl triethylammonium chloride
CID 66133
Dibenamine hydrochloride
CID 5925
N-Benzylnormechlorethamine
CID 5928
N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine hydrochloride
CID 16757788
Benzylethyldimethylammonium chloride
CID 78872
Benzenemethanamine, N,N-bis(2-chloroethyl)-4-fluoro-
CID 15240
Benzylamine, N,N-bis(2-chloroethyl)-p-methyl-
CID 19185
Benzyl(3-chloropropyl)methylamine hydrochloride
CID 24189321
(4-Fluorophenyl)methyl-hexadecyl-dimethylazanium chloride
CID 392616
N-benzyl-N-(2,6-difluorobenzyl)ethanamine
CID 870761
2-chloro-N-ethyl-N-[(3-methylphenyl)methyl]ethanamine;hydrochloride
CID 90668705

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine (CID 105408917) is N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine is CCC(CC)N(CCCl)Cc1cc(F)cc(F)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The InChIKey is RYPFSZFVCXETQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N/c1-3-14(4-2)18(6-5-15)10-11-7-12(16)9-13(17)8-11/h7-9,14H,3-6,10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine has a molecular weight of 275.77 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 105408917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).