3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine

C16H29N3 — CID 115119824

IUPAC3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CC(N)CN
InChIInChI=1S/C16H29N3/c1-12-6-7-14(16(2,3)4)8-13(12)10-19(5)11-15(18)9-17/h6-8,15H,9-11,17-18H2,1-5H3
InChIKeyWYQWLAGPDRZWNT-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.01
Rot. Bonds5

About 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine

3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119824) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
PubChem CID115119824
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCc1ccc(C(C)(C)C)cc1CN(C)CC(N)CN
InChIInChI=1S/C16H29N3/c1-12-6-7-14(16(2,3)4)8-13(12)10-19(5)11-15(18)9-17/h6-8,15H,9-11,17-18H2,1-5H3
InChIKeyWYQWLAGPDRZWNT-UHFFFAOYSA-N
XLogP2.01
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
2-N-[(5-tert-butyl-2-methylphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 117039981
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
1-amino-3-(5-tert-butyl-2-methylphenyl)propan-2-ol
CID 116859137
2-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040108
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
CID 115217659
3-N-[(5-chloro-2-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119872
N'-[(2,5-dimethylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251540
3-N-[(2,4-difluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119850
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136058
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
3-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119860

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine (CID 115119824) is 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine is Cc1ccc(C(C)(C)C)cc1CN(C)CC(N)CN.
What is the InChIKey of 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The InChIKey is WYQWLAGPDRZWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-12-6-7-14(16(2,3)4)8-13(12)10-19(5)11-15(18)9-17/h6-8,15H,9-11,17-18H2,1-5H3.
What are the key properties of 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine has a molecular weight of 263.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-tert-butyl-2-methylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).