4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine

C24H46N4 — CID 139658926

IUPAC4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine
SMILESCCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c(N)cc1N
InChIInChI=1S/C24H46N4/c1-5-9-13-27(14-10-6-2)19-21-17-22(24(26)18-23(21)25)20-28(15-11-7-3)16-12-8-4/h17-18H,5-16,19-20,25-26H2,1-4H3
InChIKeyPEMWJWQGAYMMIO-UHFFFAOYSA-N
MW390.66 g/mol
LogP5.66
Rot. Bonds16

About 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine

4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine (PubChem CID 139658926) has the molecular formula C24H46N4 and a molecular weight of 390.66 g/mol. Its IUPAC name is 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine
PubChem CID139658926
Molecular FormulaC24H46N4
Molecular Weight390.66 g/mol
Exact Mass390.37
IUPAC Name4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine
SMILESCCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c(N)cc1N
InChIInChI=1S/C24H46N4/c1-5-9-13-27(14-10-6-2)19-21-17-22(24(26)18-23(21)25)20-28(15-11-7-3)16-12-8-4/h17-18H,5-16,19-20,25-26H2,1-4H3
InChIKeyPEMWJWQGAYMMIO-UHFFFAOYSA-N
XLogP5.66
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(dibutylamino)methyl]quinolin-5-amine
CID 43375839
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
2-[[ethyl(pentyl)amino]methyl]aniline
CID 43459376
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
CID 55037491
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
2-amino-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
CID 82135603
2-N,4-N-dibutyl-2-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 25223449
N-butyl-N-[(2-hydrazinyl-3-pyridinyl)methyl]butan-1-amine
CID 62470497

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine?
The IUPAC name of 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine (CID 139658926) is 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine.
What is the SMILES notation for 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine?
The canonical SMILES for 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine is CCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c(N)cc1N.
What is the InChIKey of 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine?
The InChIKey is PEMWJWQGAYMMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4/c1-5-9-13-27(14-10-6-2)19-21-17-22(24(26)18-23(21)25)20-28(15-11-7-3)16-12-8-4/h17-18H,5-16,19-20,25-26H2,1-4H3.
What are the key properties of 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine?
4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine has a molecular weight of 390.66 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(dibutylamino)methyl]benzene-1,3-diamine is sourced from PubChem (CID 139658926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).