N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine

C20H28N2 — CID 10982540

IUPACN,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
SMILESCc1cccc(C)c1NCCCCNc1c(C)cccc1C
InChIInChI=1S/C20H28N2/c1-15-9-7-10-16(2)19(15)21-13-5-6-14-22-20-17(3)11-8-12-18(20)4/h7-12,21-22H,5-6,13-14H2,1-4H3
InChIKeyNKPZCZPKVHUSBO-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.22
Rot. Bonds7

About N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine

N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine (PubChem CID 10982540) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
PubChem CID10982540
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC NameN,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
SMILESCc1cccc(C)c1NCCCCNc1c(C)cccc1C
InChIInChI=1S/C20H28N2/c1-15-9-7-10-16(2)19(15)21-13-5-6-14-22-20-17(3)11-8-12-18(20)4/h7-12,21-22H,5-6,13-14H2,1-4H3
InChIKeyNKPZCZPKVHUSBO-UHFFFAOYSA-N
XLogP5.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
sodium 5-(2,6-dimethylanilino)pentanoate
CID 21362135
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
2-chloro-N-dodecyl-6-methylaniline
CID 66252343
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
CID 89273977
N'-(2,6-dimethylphenyl)-N-propylethane-1,2-diamine
CID 54809643
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
3-(2-chloro-6-methylanilino)propan-1-ol
CID 18324834
N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 87161768
N'-(2,6-dimethylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 54806140
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine (CID 10982540) is N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine is Cc1cccc(C)c1NCCCCNc1c(C)cccc1C.
What is the InChIKey of N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine?
The InChIKey is NKPZCZPKVHUSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-15-9-7-10-16(2)19(15)21-13-5-6-14-22-20-17(3)11-8-12-18(20)4/h7-12,21-22H,5-6,13-14H2,1-4H3.
What are the key properties of N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine?
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine is sourced from PubChem (CID 10982540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).