N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C16H25ClFN3 — CID 43768220

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyXMYCUBTWJGZZSX-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.77
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 43768220) has the molecular formula C16H25ClFN3 and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID43768220
Molecular FormulaC16H25ClFN3
Molecular Weight313.85 g/mol
Exact Mass313.17
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyXMYCUBTWJGZZSX-UHFFFAOYSA-N
XLogP2.77
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Norchlorcyclizine
CID 9340
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
1-(3-Chlorobenzyl)piperazine
CID 764727
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 43768220) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is XMYCUBTWJGZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 313.85 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 43768220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).