N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine

C20H29N3 — CID 87161768

IUPACN'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCc1cccc(C)c1NCCN(C)CNc1c(C)cccc1C
InChIInChI=1S/C20H29N3/c1-15-8-6-9-16(2)19(15)21-12-13-23(5)14-22-20-17(3)10-7-11-18(20)4/h6-11,21-22H,12-14H2,1-5H3
InChIKeyKUULJGIAXKKJIU-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.33
Rot. Bonds7

About N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine

N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine (PubChem CID 87161768) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
PubChem CID87161768
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC NameN'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCc1cccc(C)c1NCCN(C)CNc1c(C)cccc1C
InChIInChI=1S/C20H29N3/c1-15-8-6-9-16(2)19(15)21-12-13-23(5)14-22-20-17(3)10-7-11-18(20)4/h6-11,21-22H,12-14H2,1-5H3
InChIKeyKUULJGIAXKKJIU-UHFFFAOYSA-N
XLogP4.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
CID 89273977
N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine
CID 18441669
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]ethane-1,2-diamine;dichloride
CID 18441635
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]ethane-1,2-diamine;dibromide
CID 18441668
manganese;N'-methyl-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 66808827
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
gold;N'-methyl-N'-[2-(2,4,6-trimethylanilino)ethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diamine;dichloride
CID 173020259
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
CID 18441093
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;nickel(2+);dichloride
CID 18441097
N'-(2,6-dimethylphenyl)-N-propylethane-1,2-diamine
CID 54809643
2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
CID 113333660

Frequently Asked Questions

What is the IUPAC name of N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine (CID 87161768) is N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine is Cc1cccc(C)c1NCCN(C)CNc1c(C)cccc1C.
What is the InChIKey of N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine?
The InChIKey is KUULJGIAXKKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-15-8-6-9-16(2)19(15)21-12-13-23(5)14-22-20-17(3)10-7-11-18(20)4/h6-11,21-22H,12-14H2,1-5H3.
What are the key properties of N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine?
N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine has a molecular weight of 311.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,6-dimethylanilino)methyl]-N-(2,6-dimethylphenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 87161768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).