2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C16H28N2 — CID 54953665

IUPAC2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCc1ccc(CNC(CN(C)C)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-12(2)16(11-18(5)6)17-10-15-8-7-13(3)9-14(15)4/h7-9,12,16-17H,10-11H2,1-6H3
InChIKeySBLKPIQCIZRKBF-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.98
Rot. Bonds6

About 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 54953665) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID54953665
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCc1ccc(CNC(CN(C)C)C(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-12(2)16(11-18(5)6)17-10-15-8-7-13(3)9-14(15)4/h7-9,12,16-17H,10-11H2,1-6H3
InChIKeySBLKPIQCIZRKBF-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946054
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-methylphenol
CID 55205892
1-N,1-N,3-trimethyl-2-N-[(2,4,6-trimethylphenyl)methyl]butane-1,2-diamine
CID 61476145
2-N-[(5-fluoro-2-methylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115968005
N-[(2,4-dimethylphenyl)methyl]-6-methylheptan-2-amine
CID 43080523
(2S)-2-[(2,4-dimethylphenyl)methylamino]propan-1-ol
CID 93083054
N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 21355535
(2S)-N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084805
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-1-amine
CID 60597635
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54958788
(1R)-N-[(2,4-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28643694

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 54953665) is 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is Cc1ccc(CNC(CN(C)C)C(C)C)c(C)c1.
What is the InChIKey of 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is SBLKPIQCIZRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(2)16(11-18(5)6)17-10-15-8-7-13(3)9-14(15)4/h7-9,12,16-17H,10-11H2,1-6H3.
What are the key properties of 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,4-dimethylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 54953665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).