N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine

C28H38N2S — CID 155540976

IUPACN'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cc(CNCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N2S/c1-27(2,3)22-12-8-20(9-13-22)25-18-24(19-30-17-7-16-29)31-26(25)21-10-14-23(15-11-21)28(4,5)6/h8-15,18,30H,7,16-17,19,29H2,1-6H3
InChIKeyQVVXIWDKFSKVRG-UHFFFAOYSA-N
MW434.69 g/mol
LogP7.12
Rot. Bonds7

About N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine

N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine (PubChem CID 155540976) has the molecular formula C28H38N2S and a molecular weight of 434.69 g/mol. Its IUPAC name is N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
PubChem CID155540976
Molecular FormulaC28H38N2S
Molecular Weight434.69 g/mol
Exact Mass434.28
IUPAC NameN'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cc(CNCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N2S/c1-27(2,3)22-12-8-20(9-13-22)25-18-24(19-30-17-7-16-29)31-26(25)21-10-14-23(15-11-21)28(4,5)6/h8-15,18,30H,7,16-17,19,29H2,1-6H3
InChIKeyQVVXIWDKFSKVRG-UHFFFAOYSA-N
XLogP7.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine (CID 155540976) is N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine is CC(C)(C)c1ccc(-c2cc(CNCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
The InChIKey is QVVXIWDKFSKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2S/c1-27(2,3)22-12-8-20(9-13-22)25-18-24(19-30-17-7-16-29)31-26(25)21-10-14-23(15-11-21)28(4,5)6/h8-15,18,30H,7,16-17,19,29H2,1-6H3.
What are the key properties of N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine?
N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine has a molecular weight of 434.69 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 155540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).