3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline

C14H22ClN3 — CID 12730774

IUPAC3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
SMILESCN1CCN(CC1)CCCNC2=CC(=CC=C2)Cl
InChIInChI=1S/C14H22ClN3/c1-17-8-10-18(11-9-17)7-3-6-16-14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3
InChIKeyCVUPJICQHLXTBO-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.70
Rot. Bonds5

About 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline

3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline (PubChem CID 12730774) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
PubChem CID12730774
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
SMILESCN1CCN(CC1)CCCNC2=CC(=CC=C2)Cl
InChIInChI=1S/C14H22ClN3/c1-17-8-10-18(11-9-17)7-3-6-16-14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3
InChIKeyCVUPJICQHLXTBO-UHFFFAOYSA-N
XLogP2.70
TPSA18.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity229

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.70
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

1-(3-Chlorophenyl)piperazine
CID 1355
1-Phenylpiperazine
CID 7096
1-(2,3-Dichlorophenyl)piperazine
CID 851833
1-(3-Chlorophenyl)piperazine monohydrochloride
CID 25681
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1-(4-Chlorophenyl)piperazine
CID 97478
1-(2-Chlorophenyl)piperazine
CID 415628
1-(3-Chlorophenyl)piperazine dihydrochloride
CID 11957487
1,2-Ethanediamine, N1,N1-diethyl-N2-phenyl-
CID 74271
1-(4-Chlorophenyl)-2-methylpiperazine
CID 98289
N-(5-Chloro-2-methylphenyl)piperazine
CID 693767
1-(3,4-Dichlorophenyl)piperazine
CID 93601

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline (CID 12730774) is 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline is CN1CCN(CC1)CCCNC2=CC(=CC=C2)Cl.
What is the InChIKey of 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The InChIKey is CVUPJICQHLXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-17-8-10-18(11-9-17)7-3-6-16-14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3.
What are the key properties of 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline has a molecular weight of 267.80 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 12730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).