acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine

C23H42N2O2 — CID 71329851

IUPACacetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
SMILESCC(=O)O.CCCCCCCCCCCCc1ccc(CNCCN)cc1
InChIInChI=1S/C21H38N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22;1-2(3)4/h13-16,23H,2-12,17-19,22H2,1H3;1H3,(H,3,4)
InChIKeyCMFDPFTYHOCCOW-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.29
Rot. Bonds15

About acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine

acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine (PubChem CID 71329851) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
PubChem CID71329851
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Nameacetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
SMILESCC(=O)O.CCCCCCCCCCCCc1ccc(CNCCN)cc1
InChIInChI=1S/C21H38N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22;1-2(3)4/h13-16,23H,2-12,17-19,22H2,1H3;1H3,(H,3,4)
InChIKeyCMFDPFTYHOCCOW-UHFFFAOYSA-N
XLogP5.29
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine (CID 71329851) is acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine is CC(=O)O.CCCCCCCCCCCCc1ccc(CNCCN)cc1.
What is the InChIKey of acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is CMFDPFTYHOCCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)19-23-18-17-22;1-2(3)4/h13-16,23H,2-12,17-19,22H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine?
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 378.60 g/mol, XLogP of 5.29, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 71329851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).