ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane

C27H55NO2 — CID 142267356

IUPACethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
SMILESC=O.CC.CCC.CCCCCCCCCc1ccc(CNCCCC)cc1.CO
InChIInChI=1S/C20H35N.C3H8.C2H6.CH4O.CH2O/c1-3-5-7-8-9-10-11-12-19-13-15-20(16-14-19)18-21-17-6-4-2;1-3-2;3*1-2/h13-16,21H,3-12,17-18H2,1-2H3;3H2,1-2H3;1-2H3;2H,1H3;1H2
InChIKeyJEMKKPWQXKMGSO-UHFFFAOYSA-N
MW425.74 g/mol
LogP7.74
Rot. Bonds13

About ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane

ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane (PubChem CID 142267356) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane.

Molecular Properties

Compound Nameethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
PubChem CID142267356
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Nameethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
SMILESC=O.CC.CCC.CCCCCCCCCc1ccc(CNCCCC)cc1.CO
InChIInChI=1S/C20H35N.C3H8.C2H6.CH4O.CH2O/c1-3-5-7-8-9-10-11-12-19-13-15-20(16-14-19)18-21-17-6-4-2;1-3-2;3*1-2/h13-16,21H,3-12,17-18H2,1-2H3;3H2,1-2H3;1-2H3;2H,1H3;1H2
InChIKeyJEMKKPWQXKMGSO-UHFFFAOYSA-N
XLogP7.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 57.74
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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Related Compounds

formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
4-[(nonadecylamino)methyl]phenol
CID 70039599
5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
CID 70951462

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane?
The IUPAC name of ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane (CID 142267356) is ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane.
What is the SMILES notation for ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane?
The canonical SMILES for ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane is C=O.CC.CCC.CCCCCCCCCc1ccc(CNCCCC)cc1.CO.
What is the InChIKey of ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane?
The InChIKey is JEMKKPWQXKMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N.C3H8.C2H6.CH4O.CH2O/c1-3-5-7-8-9-10-11-12-19-13-15-20(16-14-19)18-21-17-6-4-2;1-3-2;3*1-2/h13-16,21H,3-12,17-18H2,1-2H3;3H2,1-2H3;1-2H3;2H,1H3;1H2.
What are the key properties of ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane?
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane has a molecular weight of 425.74 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane is sourced from PubChem (CID 142267356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).