2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine

C15H27N3 — CID 113333660

IUPAC2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H27N3/c1-11(2)18(12(3)4)10-9-17-15-13(5)7-6-8-14(15)16/h6-8,11-12,17H,9-10,16H2,1-5H3
InChIKeyIZGQTJXTGIOIAO-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.11
Rot. Bonds6

About 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine

2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine (PubChem CID 113333660) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
PubChem CID113333660
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H27N3/c1-11(2)18(12(3)4)10-9-17-15-13(5)7-6-8-14(15)16/h6-8,11-12,17H,9-10,16H2,1-5H3
InChIKeyIZGQTJXTGIOIAO-UHFFFAOYSA-N
XLogP3.11
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 82668611
3-methyl-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142598
2-N-(2-ethoxyethyl)-3-methylbenzene-1,2-diamine
CID 115550147
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-(2-amino-6-methylanilino)ethylurea
CID 83116633
3-methyl-2-N-[(2-methyl-5-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 115126067
N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
CID 89273977
3-amino-N-[2-[di(propan-2-yl)amino]ethyl]-2-methylbenzamide
CID 18070893
2-N-[2-(2,5-difluorophenyl)ethyl]-3-methylbenzene-1,2-diamine
CID 115126121
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
2-(2-amino-6-methylanilino)propane-1,3-diol
CID 115550630

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine (CID 113333660) is 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1NCCN(C(C)C)C(C)C.
What is the InChIKey of 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine?
The InChIKey is IZGQTJXTGIOIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-11(2)18(12(3)4)10-9-17-15-13(5)7-6-8-14(15)16/h6-8,11-12,17H,9-10,16H2,1-5H3.
What are the key properties of 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine?
2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine has a molecular weight of 249.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 113333660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).