methanamine;molecular hydrogen;2,2,4-trimethylpentanal

C9H23NO — CID 177024221

IUPACmethanamine;molecular hydrogen;2,2,4-trimethylpentanal
SMILESCC(C)CC(C)(C)C=O.CN.[H][H]
InChIInChI=1S/C8H16O.CH5N.H2/c1-7(2)5-8(3,4)6-9;1-2;/h6-7H,5H2,1-4H3;2H2,1H3;1H
InChIKeyJCLRQBNIWGSTQK-UHFFFAOYSA-N
MW161.29 g/mol
LogP2.08
Rot. Bonds3

About methanamine;molecular hydrogen;2,2,4-trimethylpentanal

methanamine;molecular hydrogen;2,2,4-trimethylpentanal (PubChem CID 177024221) has the molecular formula C9H23NO and a molecular weight of 161.29 g/mol. Its IUPAC name is methanamine;molecular hydrogen;2,2,4-trimethylpentanal.

Molecular Properties

Compound Namemethanamine;molecular hydrogen;2,2,4-trimethylpentanal
PubChem CID177024221
Molecular FormulaC9H23NO
Molecular Weight161.29 g/mol
Exact Mass161.18
IUPAC Namemethanamine;molecular hydrogen;2,2,4-trimethylpentanal
SMILESCC(C)CC(C)(C)C=O.CN.[H][H]
InChIInChI=1S/C8H16O.CH5N.H2/c1-7(2)5-8(3,4)6-9;1-2;/h6-7H,5H2,1-4H3;2H2,1H3;1H
InChIKeyJCLRQBNIWGSTQK-UHFFFAOYSA-N
XLogP2.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
2-hydroxy-4-methyl-2-(2-methylpropyl)pentanal
CID 10487411
(2S)-2-amino-2-(hydroxymethyl)-4-methylpentanal
CID 166707756
3-[bis(2-methylpropyl)amino]-2,2-dimethylpropanal
CID 62276215
2,2-dimethylpropanal;methanamine
CID 54475082
2,2,5,7-tetramethyloctanal
CID 90450835
2,4,4-trimethylpentanal;2,2,4-trimethylpentane
CID 172777004
4-amino-2,2-dimethylbutanal
CID 54099515
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
3-amino-2,2-dimethylpropanal;carbon dioxide
CID 161067598
(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
CID 14565128
2,4-dimethylpentan-2-yl 2-methylpropanoate
CID 58385667

Frequently Asked Questions

What is the IUPAC name of methanamine;molecular hydrogen;2,2,4-trimethylpentanal?
The IUPAC name of methanamine;molecular hydrogen;2,2,4-trimethylpentanal (CID 177024221) is methanamine;molecular hydrogen;2,2,4-trimethylpentanal.
What is the SMILES notation for methanamine;molecular hydrogen;2,2,4-trimethylpentanal?
The canonical SMILES for methanamine;molecular hydrogen;2,2,4-trimethylpentanal is CC(C)CC(C)(C)C=O.CN.[H][H].
What is the InChIKey of methanamine;molecular hydrogen;2,2,4-trimethylpentanal?
The InChIKey is JCLRQBNIWGSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH5N.H2/c1-7(2)5-8(3,4)6-9;1-2;/h6-7H,5H2,1-4H3;2H2,1H3;1H.
What are the key properties of methanamine;molecular hydrogen;2,2,4-trimethylpentanal?
methanamine;molecular hydrogen;2,2,4-trimethylpentanal has a molecular weight of 161.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;molecular hydrogen;2,2,4-trimethylpentanal is sourced from PubChem (CID 177024221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).