N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine

C14H22ClN3 — CID 115239608

IUPACN-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine
SMILESCN1CCNCC1CCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3/c1-18-9-8-17-11-14(18)6-7-16-10-12-2-4-13(15)5-3-12/h2-5,14,16-17H,6-11H2,1H3
InChIKeyPVVMSLWVQBEQFM-UHFFFAOYSA-N
MW267.80 g/mol
LogP1.72
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine

N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine (PubChem CID 115239608) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine
PubChem CID115239608
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine
SMILESCN1CCNCC1CCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3/c1-18-9-8-17-11-14(18)6-7-16-10-12-2-4-13(15)5-3-12/h2-5,14,16-17H,6-11H2,1H3
InChIKeyPVVMSLWVQBEQFM-UHFFFAOYSA-N
XLogP1.72
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine
CID 115239622
N-[2-(1-methylpiperazin-2-yl)ethyl]pyridin-4-amine
CID 115239546
2-(4-fluoro-3-methylphenyl)-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
CID 115238453
(2R)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine
CID 95442733
[4-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]phenyl]methanol
CID 107230971
1-methyl-2-[(4-pyrrolidin-3-ylphenyl)methyl]piperazine
CID 116988478
1-[2-[(4-chlorophenyl)methylamino]ethyl]imidazolidin-2-one
CID 28738658
(2S)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine;dihydrochloride
CID 154574727
1-methyl-2-(2-naphthalen-2-ylethyl)piperazine
CID 116928404
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine
CID 115238365
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
N-methyl-3-(1-methylpiperazin-2-yl)propan-1-amine;hydrochloride
CID 167741784

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine (CID 115239608) is N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine is CN1CCNCC1CCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine?
The InChIKey is PVVMSLWVQBEQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-18-9-8-17-11-14(18)6-7-16-10-12-2-4-13(15)5-3-12/h2-5,14,16-17H,6-11H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine?
N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine has a molecular weight of 267.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1-methylpiperazin-2-yl)ethanamine is sourced from PubChem (CID 115239608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).