2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol

C22H42N4O — CID 72713336

IUPAC2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)c(CNCCNCCNCCN)c1
InChIInChI=1S/C22H42N4O/c1-2-3-4-5-6-7-8-9-20-10-11-22(27)21(18-20)19-26-17-16-25-15-14-24-13-12-23/h10-11,18,24-27H,2-9,12-17,19,23H2,1H3
InChIKeySWZJUCCIYXLIDH-UHFFFAOYSA-N
MW378.61 g/mol
LogP2.91
Rot. Bonds18

About 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol

2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol (PubChem CID 72713336) has the molecular formula C22H42N4O and a molecular weight of 378.61 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol.

Molecular Properties

Compound Name2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
PubChem CID72713336
Molecular FormulaC22H42N4O
Molecular Weight378.61 g/mol
Exact Mass378.34
IUPAC Name2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol
SMILESCCCCCCCCCc1ccc(O)c(CNCCNCCNCCN)c1
InChIInChI=1S/C22H42N4O/c1-2-3-4-5-6-7-8-9-20-10-11-22(27)21(18-20)19-26-17-16-25-15-14-24-13-12-23/h10-11,18,24-27H,2-9,12-17,19,23H2,1H3
InChIKeySWZJUCCIYXLIDH-UHFFFAOYSA-N
XLogP2.91
TPSA82.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-heptyl-2-hydroxyphenyl)methylamino]ethane-1,1-diol
CID 101326315
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649
4-nonyl-2-pentylphenol
CID 86162849
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
2-ethyl-4-heptylphenol
CID 58289223
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 3843205
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326365
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
2-[(2-aminoethylamino)methyl]-4-tert-butylphenol
CID 12761847
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol?
The IUPAC name of 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol (CID 72713336) is 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol.
What is the SMILES notation for 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol?
The canonical SMILES for 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol is CCCCCCCCCc1ccc(O)c(CNCCNCCNCCN)c1.
What is the InChIKey of 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol?
The InChIKey is SWZJUCCIYXLIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O/c1-2-3-4-5-6-7-8-9-20-10-11-22(27)21(18-20)19-26-17-16-25-15-14-24-13-12-23/h10-11,18,24-27H,2-9,12-17,19,23H2,1H3.
What are the key properties of 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol?
2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol has a molecular weight of 378.61 g/mol, XLogP of 2.91, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-aminoethylamino)ethylamino]ethylamino]methyl]-4-nonylphenol is sourced from PubChem (CID 72713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).