2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine

C24H41N5 — CID 139658951

IUPAC2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine
SMILESNc1c(CN2CCCCC2)cc(CN2CCCCC2)c(N)c1CN1CCCCC1
InChIInChI=1S/C24H41N5/c25-23-20(17-27-10-4-1-5-11-27)16-21(18-28-12-6-2-7-13-28)24(26)22(23)19-29-14-8-3-9-15-29/h16H,1-15,17-19,25-26H2
InChIKeyJSSILYHXPBVCNS-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.81
Rot. Bonds6

About 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine

2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine (PubChem CID 139658951) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine
PubChem CID139658951
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine
SMILESNc1c(CN2CCCCC2)cc(CN2CCCCC2)c(N)c1CN1CCCCC1
InChIInChI=1S/C24H41N5/c25-23-20(17-27-10-4-1-5-11-27)16-21(18-28-12-6-2-7-13-28)24(26)22(23)19-29-14-8-3-9-15-29/h16H,1-15,17-19,25-26H2
InChIKeyJSSILYHXPBVCNS-UHFFFAOYSA-N
XLogP3.81
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
CID 15687088
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
4-(azepan-1-ylmethyl)pyridin-3-amine
CID 117212629
2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
CID 22328120
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785608

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine (CID 139658951) is 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine is Nc1c(CN2CCCCC2)cc(CN2CCCCC2)c(N)c1CN1CCCCC1.
What is the InChIKey of 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine?
The InChIKey is JSSILYHXPBVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5/c25-23-20(17-27-10-4-1-5-11-27)16-21(18-28-12-6-2-7-13-28)24(26)22(23)19-29-14-8-3-9-15-29/h16H,1-15,17-19,25-26H2.
What are the key properties of 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine?
2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine has a molecular weight of 399.63 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 139658951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).