N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine

C29H46N2 — CID 144715356

IUPACN,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine
SMILESCCCN(CN(CCC)c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C29H46N2/c1-13-15-30(28-24(9)20(5)18(3)21(6)25(28)10)17-31(16-14-2)29-26(11)22(7)19(4)23(8)27(29)12/h13-17H2,1-12H3
InChIKeyGEFBEBIEHJXYBL-UHFFFAOYSA-N
MW422.70 g/mol
LogP7.86
Rot. Bonds8

About N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine

N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine (PubChem CID 144715356) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine.

Molecular Properties

Compound NameN,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine
PubChem CID144715356
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC NameN,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine
SMILESCCCN(CN(CCC)c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C29H46N2/c1-13-15-30(28-24(9)20(5)18(3)21(6)25(28)10)17-31(16-14-2)29-26(11)22(7)19(4)23(8)27(29)12/h13-17H2,1-12H3
InChIKeyGEFBEBIEHJXYBL-UHFFFAOYSA-N
XLogP7.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine?
The IUPAC name of N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine (CID 144715356) is N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine.
What is the SMILES notation for N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine?
The canonical SMILES for N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine is CCCN(CN(CCC)c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine?
The InChIKey is GEFBEBIEHJXYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-13-15-30(28-24(9)20(5)18(3)21(6)25(28)10)17-31(16-14-2)29-26(11)22(7)19(4)23(8)27(29)12/h13-17H2,1-12H3.
What are the key properties of N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine?
N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine has a molecular weight of 422.70 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,3,4,5,6-pentamethylphenyl)-N,N'-dipropylmethanediamine is sourced from PubChem (CID 144715356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).