N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C16H25Cl2N3 — CID 103776344

IUPACN-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2N3/c1-13(14-5-3-6-15(17)16(14)18)19-7-4-8-21-11-9-20(2)10-12-21/h3,5-6,13,19H,4,7-12H2,1-2H3
InChIKeyMQCBBLZDCLRELD-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.28
Rot. Bonds6

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

N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 103776344) has the molecular formula C16H25Cl2N3 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID103776344
Molecular FormulaC16H25Cl2N3
Molecular Weight330.30 g/mol
Exact Mass329.14
IUPAC NameN-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2N3/c1-13(14-5-3-6-15(17)16(14)18)19-7-4-8-21-11-9-20(2)10-12-21/h3,5-6,13,19H,4,7-12H2,1-2H3
InChIKeyMQCBBLZDCLRELD-UHFFFAOYSA-N
XLogP3.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.28
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

N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 43768220
N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
CID 114079561
N-[1-(2,3-dichlorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 113259673
1-(2,3-dichlorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 103782974
N'-[(1S)-1-(2,3-dichlorophenyl)ethyl]ethane-1,2-diamine
CID 129414495
N-[1-(2-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43096146
N-[1-(2,3-dichlorophenyl)ethyl]-5-methoxypentan-1-amine
CID 103779812
N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 103779145
N-[1-(3-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203896
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 103776344) is N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CC(NCCCN1CCN(C)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is MQCBBLZDCLRELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N3/c1-13(14-5-3-6-15(17)16(14)18)19-7-4-8-21-11-9-20(2)10-12-21/h3,5-6,13,19H,4,7-12H2,1-2H3.
What are the key properties of N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 330.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 103776344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).