1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine

C13H20ClN3O — CID 115229969

IUPAC1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
SMILESCOc1ccc(CNCN2CCNCC2)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-18-13-3-2-11(8-12(13)14)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3
InChIKeyOZJJJDBVHRMJIX-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.30
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine

1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine (PubChem CID 115229969) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
PubChem CID115229969
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
SMILESCOc1ccc(CNCN2CCNCC2)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-18-13-3-2-11(8-12(13)14)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3
InChIKeyOZJJJDBVHRMJIX-UHFFFAOYSA-N
XLogP1.30
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-ethyl-2-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115229991
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-(piperazin-1-ylmethyl)-1-(4-propylphenyl)methanamine
CID 115229974
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103698755
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine (CID 115229969) is 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine is COc1ccc(CNCN2CCNCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine?
The InChIKey is OZJJJDBVHRMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-18-13-3-2-11(8-12(13)14)9-16-10-17-6-4-15-5-7-17/h2-3,8,15-16H,4-7,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine?
1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine has a molecular weight of 269.78 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine is sourced from PubChem (CID 115229969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).