ethane;4-(4-nitrosophenyl)butanal;propan-1-amine

C17H32N2O2 — CID 178020127

IUPACethane;4-(4-nitrosophenyl)butanal;propan-1-amine
SMILESCC.CC.CCCN.O=CCCCc1ccc(N=O)cc1
InChIInChI=1S/C10H11NO2.C3H9N.2C2H6/c12-8-2-1-3-9-4-6-10(11-13)7-5-9;1-2-3-4;2*1-2/h4-8H,1-3H2;2-4H2,1H3;2*1-2H3
InChIKeyRWGGHZIHWQMPGT-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.01
Rot. Bonds6

About ethane;4-(4-nitrosophenyl)butanal;propan-1-amine

ethane;4-(4-nitrosophenyl)butanal;propan-1-amine (PubChem CID 178020127) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is ethane;4-(4-nitrosophenyl)butanal;propan-1-amine.

Molecular Properties

Compound Nameethane;4-(4-nitrosophenyl)butanal;propan-1-amine
PubChem CID178020127
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Nameethane;4-(4-nitrosophenyl)butanal;propan-1-amine
SMILESCC.CC.CCCN.O=CCCCc1ccc(N=O)cc1
InChIInChI=1S/C10H11NO2.C3H9N.2C2H6/c12-8-2-1-3-9-4-6-10(11-13)7-5-9;1-2-3-4;2*1-2/h4-8H,1-3H2;2-4H2,1H3;2*1-2H3
InChIKeyRWGGHZIHWQMPGT-UHFFFAOYSA-N
XLogP5.01
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
4-(4-methylphenyl)butanal
CID 12719282
4-aminobutanal;methanamine;propylbenzene
CID 143953551
ethane;methanamine;11-phenylundecanal
CID 153398504
3-(4-chlorophenyl)propanal;ethane
CID 142069464
4-(4-butan-2-yloxyphenyl)butanal
CID 88668941
4-aminobutanal;ethane
CID 91518862
propan-1-amine;4-sulfanylbutanal
CID 171807408
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-nitrosophenyl)butanal;propan-1-amine?
The IUPAC name of ethane;4-(4-nitrosophenyl)butanal;propan-1-amine (CID 178020127) is ethane;4-(4-nitrosophenyl)butanal;propan-1-amine.
What is the SMILES notation for ethane;4-(4-nitrosophenyl)butanal;propan-1-amine?
The canonical SMILES for ethane;4-(4-nitrosophenyl)butanal;propan-1-amine is CC.CC.CCCN.O=CCCCc1ccc(N=O)cc1.
What is the InChIKey of ethane;4-(4-nitrosophenyl)butanal;propan-1-amine?
The InChIKey is RWGGHZIHWQMPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C3H9N.2C2H6/c12-8-2-1-3-9-4-6-10(11-13)7-5-9;1-2-3-4;2*1-2/h4-8H,1-3H2;2-4H2,1H3;2*1-2H3.
What are the key properties of ethane;4-(4-nitrosophenyl)butanal;propan-1-amine?
ethane;4-(4-nitrosophenyl)butanal;propan-1-amine has a molecular weight of 296.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-nitrosophenyl)butanal;propan-1-amine is sourced from PubChem (CID 178020127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).