2-(butylaminomethyl)butanal

C9H19NO — CID 88538291

IUPAC2-(butylaminomethyl)butanal
SMILESCCCCNCC(C=O)CC
InChIInChI=1S/C9H19NO/c1-3-5-6-10-7-9(4-2)8-11/h8-10H,3-7H2,1-2H3
InChIKeyQISUCGAYKMNJLO-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds7

About 2-(butylaminomethyl)butanal

2-(butylaminomethyl)butanal (PubChem CID 88538291) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-(butylaminomethyl)butanal.

Molecular Properties

Compound Name2-(butylaminomethyl)butanal
PubChem CID88538291
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name2-(butylaminomethyl)butanal
SMILESCCCCNCC(C=O)CC
InChIInChI=1S/C9H19NO/c1-3-5-6-10-7-9(4-2)8-11/h8-10H,3-7H2,1-2H3
InChIKeyQISUCGAYKMNJLO-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(butylaminomethyl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-ethylbut-3-enyl]nonan-1-amine
CID 11031535
2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
2-ethylhexanal;phosphane
CID 174518467
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
2-ethylheptadecanal
CID 18629573
(2R)-1-N-butylbutane-1,2-diamine
CID 130522167
2-(butylamino)butanal
CID 54251429
(2S)-2-ethylpentanal
CID 71368973
2-(butylaminomethyl)butane-1-thiol
CID 142660120
1-[2-(butylamino)ethylamino]butan-2-ol
CID 54163788
N-butylbutan-1-amine;hydrochloride
CID 3083954

Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)butanal?
The IUPAC name of 2-(butylaminomethyl)butanal (CID 88538291) is 2-(butylaminomethyl)butanal.
What is the SMILES notation for 2-(butylaminomethyl)butanal?
The canonical SMILES for 2-(butylaminomethyl)butanal is CCCCNCC(C=O)CC.
What is the InChIKey of 2-(butylaminomethyl)butanal?
The InChIKey is QISUCGAYKMNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-3-5-6-10-7-9(4-2)8-11/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(butylaminomethyl)butanal?
2-(butylaminomethyl)butanal has a molecular weight of 157.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)butanal is sourced from PubChem (CID 88538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).