3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine

C16H28N2 — CID 117040471

IUPAC3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine
SMILESCc1cc(C)c(CCN(C)C(C)CCN)cc1C
InChIInChI=1S/C16H28N2/c1-12-10-14(3)16(11-13(12)2)7-9-18(5)15(4)6-8-17/h10-11,15H,6-9,17H2,1-5H3
InChIKeyOXWQSIZQXMGOGH-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.82
Rot. Bonds6

About 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine

3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine (PubChem CID 117040471) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine
PubChem CID117040471
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine
SMILESCc1cc(C)c(CCN(C)C(C)CCN)cc1C
InChIInChI=1S/C16H28N2/c1-12-10-14(3)16(11-13(12)2)7-9-18(5)15(4)6-8-17/h10-11,15H,6-9,17H2,1-5H3
InChIKeyOXWQSIZQXMGOGH-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436
3-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040350
2-(2,4,5-trimethylphenyl)ethanamine;hydrochloride
CID 54602364
2-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040108
2-N,3-dimethyl-2-N-[(2,4,5-trimethylphenyl)methyl]butane-1,2-diamine
CID 115138216
3-N-[2-(4-butan-2-ylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040444
3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040479
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
3-N-methyl-3-N-[(2,3,4-trimethylphenyl)methyl]butane-1,3-diamine
CID 117040414
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetaldehyde
CID 115223399
3-N-methyl-3-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]butane-1,3-diamine
CID 117040485
3-N-[2-(diethylamino)ethyl]-3-N-methylbutane-1,3-diamine
CID 63223604

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine (CID 117040471) is 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine is Cc1cc(C)c(CCN(C)C(C)CCN)cc1C.
What is the InChIKey of 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine?
The InChIKey is OXWQSIZQXMGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-10-14(3)16(11-13(12)2)7-9-18(5)15(4)6-8-17/h10-11,15H,6-9,17H2,1-5H3.
What are the key properties of 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine?
3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 117040471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).