formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol

C21H41NO3 — CID 142267281

IUPACformaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
SMILESC=O.CCCCCCCc1ccc(CNCCCC)cc1.CO.CO
InChIInChI=1S/C18H31N.2CH4O.CH2O/c1-3-5-7-8-9-10-17-11-13-18(14-12-17)16-19-15-6-4-2;3*1-2/h11-14,19H,3-10,15-16H2,1-2H3;2*2H,1H3;1H2
InChIKeyWXJJREPBADIETR-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.12
Rot. Bonds11

About formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol

formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol (PubChem CID 142267281) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol.

Molecular Properties

Compound Nameformaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
PubChem CID142267281
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Nameformaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
SMILESC=O.CCCCCCCc1ccc(CNCCCC)cc1.CO.CO
InChIInChI=1S/C18H31N.2CH4O.CH2O/c1-3-5-7-8-9-10-17-11-13-18(14-12-17)16-19-15-6-4-2;3*1-2/h11-14,19H,3-10,15-16H2,1-2H3;2*2H,1H3;1H2
InChIKeyWXJJREPBADIETR-UHFFFAOYSA-N
XLogP4.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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
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 formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol?
The IUPAC name of formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol (CID 142267281) is formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol.
What is the SMILES notation for formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol?
The canonical SMILES for formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol is C=O.CCCCCCCc1ccc(CNCCCC)cc1.CO.CO.
What is the InChIKey of formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol?
The InChIKey is WXJJREPBADIETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.2CH4O.CH2O/c1-3-5-7-8-9-10-17-11-13-18(14-12-17)16-19-15-6-4-2;3*1-2/h11-14,19H,3-10,15-16H2,1-2H3;2*2H,1H3;1H2.
What are the key properties of formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol?
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol has a molecular weight of 355.56 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol is sourced from PubChem (CID 142267281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).