3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine

C15H27N3 — CID 115119935

IUPAC3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine
SMILESCC(C)(C)c1ccc(CCNCC(N)CN)cc1
InChIInChI=1S/C15H27N3/c1-15(2,3)13-6-4-12(5-7-13)8-9-18-11-14(17)10-16/h4-7,14,18H,8-11,16-17H2,1-3H3
InChIKeyMHXORBQFPMADLL-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.40
Rot. Bonds6

About 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine

3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine (PubChem CID 115119935) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine
PubChem CID115119935
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine
SMILESCC(C)(C)c1ccc(CCNCC(N)CN)cc1
InChIInChI=1S/C15H27N3/c1-15(2,3)13-6-4-12(5-7-13)8-9-18-11-14(17)10-16/h4-7,14,18H,8-11,16-17H2,1-3H3
InChIKeyMHXORBQFPMADLL-UHFFFAOYSA-N
XLogP1.40
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
2-amino-3-[2-(4-tert-butylphenyl)ethylamino]propanoic acid
CID 115240811
N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
3-N-[(4-propylphenyl)methyl]propane-1,2,3-triamine
CID 115119666
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
(2S)-2-amino-N-[2-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119706734
3-N-[2-(4-bromophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120181

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine (CID 115119935) is 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine is CC(C)(C)c1ccc(CCNCC(N)CN)cc1.
What is the InChIKey of 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine?
The InChIKey is MHXORBQFPMADLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-15(2,3)13-6-4-12(5-7-13)8-9-18-11-14(17)10-16/h4-7,14,18H,8-11,16-17H2,1-3H3.
What are the key properties of 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine?
3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine has a molecular weight of 249.40 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine is sourced from PubChem (CID 115119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).