methanediol;4-[(4-undecylphenyl)methylamino]butanal

C23H41NO3 — CID 142267639

IUPACmethanediol;4-[(4-undecylphenyl)methylamino]butanal
SMILESCCCCCCCCCCCc1ccc(CNCCCC=O)cc1.OCO
InChIInChI=1S/C22H37NO.CH4O2/c1-2-3-4-5-6-7-8-9-10-13-21-14-16-22(17-15-21)20-23-18-11-12-19-24;2-1-3/h14-17,19,23H,2-13,18,20H2,1H3;2-3H,1H2
InChIKeyYYXLHHRWPUDHQQ-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.76
Rot. Bonds16

About methanediol;4-[(4-undecylphenyl)methylamino]butanal

methanediol;4-[(4-undecylphenyl)methylamino]butanal (PubChem CID 142267639) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is methanediol;4-[(4-undecylphenyl)methylamino]butanal.

Molecular Properties

Compound Namemethanediol;4-[(4-undecylphenyl)methylamino]butanal
PubChem CID142267639
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Namemethanediol;4-[(4-undecylphenyl)methylamino]butanal
SMILESCCCCCCCCCCCc1ccc(CNCCCC=O)cc1.OCO
InChIInChI=1S/C22H37NO.CH4O2/c1-2-3-4-5-6-7-8-9-10-13-21-14-16-22(17-15-21)20-23-18-11-12-19-24;2-1-3/h14-17,19,23H,2-13,18,20H2,1H3;2-3H,1H2
InChIKeyYYXLHHRWPUDHQQ-UHFFFAOYSA-N
XLogP4.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
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
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756

Frequently Asked Questions

What is the IUPAC name of methanediol;4-[(4-undecylphenyl)methylamino]butanal?
The IUPAC name of methanediol;4-[(4-undecylphenyl)methylamino]butanal (CID 142267639) is methanediol;4-[(4-undecylphenyl)methylamino]butanal.
What is the SMILES notation for methanediol;4-[(4-undecylphenyl)methylamino]butanal?
The canonical SMILES for methanediol;4-[(4-undecylphenyl)methylamino]butanal is CCCCCCCCCCCc1ccc(CNCCCC=O)cc1.OCO.
What is the InChIKey of methanediol;4-[(4-undecylphenyl)methylamino]butanal?
The InChIKey is YYXLHHRWPUDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO.CH4O2/c1-2-3-4-5-6-7-8-9-10-13-21-14-16-22(17-15-21)20-23-18-11-12-19-24;2-1-3/h14-17,19,23H,2-13,18,20H2,1H3;2-3H,1H2.
What are the key properties of methanediol;4-[(4-undecylphenyl)methylamino]butanal?
methanediol;4-[(4-undecylphenyl)methylamino]butanal has a molecular weight of 379.59 g/mol, XLogP of 4.76, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;4-[(4-undecylphenyl)methylamino]butanal is sourced from PubChem (CID 142267639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).