N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

C36H52N2O — CID 11191765

IUPACN,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H52N2O/c1-4-7-11-14-32-17-19-33(20-18-32)29-38(28-27-37(25-8-5-2)26-9-6-3)30-34-21-23-36(24-22-34)39-31-35-15-12-10-13-16-35/h10,12-13,15-24H,4-9,11,14,25-31H2,1-3H3
InChIKeyJQOOXBHRCSFBCG-UHFFFAOYSA-N
MW528.83 g/mol
LogP8.90
Rot. Bonds20

About N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 11191765) has the molecular formula C36H52N2O and a molecular weight of 528.83 g/mol. Its IUPAC name is N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID11191765
Molecular FormulaC36H52N2O
Molecular Weight528.83 g/mol
Exact Mass528.41
IUPAC NameN,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H52N2O/c1-4-7-11-14-32-17-19-33(20-18-32)29-38(28-27-37(25-8-5-2)26-9-6-3)30-34-21-23-36(24-22-34)39-31-35-15-12-10-13-16-35/h10,12-13,15-24H,4-9,11,14,25-31H2,1-3H3
InChIKeyJQOOXBHRCSFBCG-UHFFFAOYSA-N
XLogP8.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 58.90
H-Bond Donors ≤ 50
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,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (CID 11191765) is N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is CCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is JQOOXBHRCSFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O/c1-4-7-11-14-32-17-19-33(20-18-32)29-38(28-27-37(25-8-5-2)26-9-6-3)30-34-21-23-36(24-22-34)39-31-35-15-12-10-13-16-35/h10,12-13,15-24H,4-9,11,14,25-31H2,1-3H3.
What are the key properties of N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 528.83 g/mol, XLogP of 8.90, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-N'-[(4-pentylphenyl)methyl]-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 11191765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).