2-(diaminomethyl)hexanal

C7H16N2O — CID 174437838

IUPAC2-(diaminomethyl)hexanal
SMILESCCCCC(C=O)C(N)N
InChIInChI=1S/C7H16N2O/c1-2-3-4-6(5-10)7(8)9/h5-7H,2-4,8-9H2,1H3
InChIKeyUHKBNLKYXYHAPR-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.24
Rot. Bonds5

About 2-(diaminomethyl)hexanal

2-(diaminomethyl)hexanal (PubChem CID 174437838) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is 2-(diaminomethyl)hexanal.

Molecular Properties

Compound Name2-(diaminomethyl)hexanal
PubChem CID174437838
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name2-(diaminomethyl)hexanal
SMILESCCCCC(C=O)C(N)N
InChIInChI=1S/C7H16N2O/c1-2-3-4-6(5-10)7(8)9/h5-7H,2-4,8-9H2,1H3
InChIKeyUHKBNLKYXYHAPR-UHFFFAOYSA-N
XLogP0.24
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-formyl-2-pentyloctanamide
CID 174696603
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
ethyl 2-bromo-3-formylheptanoate
CID 139903266
2-(dihydroxymethyl)heptanal
CID 174908382
3-hydroxy-2-propylheptanal
CID 15474722
2-aminooctanal
CID 54076326
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
2-(1-amino-2-hydroxy-2-pyridin-4-ylethyl)hexanal
CID 174252936
1-aminopentyl formate
CID 57047704
2-(2-aminoethyl)heptanal
CID 163417417
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)hexanal?
The IUPAC name of 2-(diaminomethyl)hexanal (CID 174437838) is 2-(diaminomethyl)hexanal.
What is the SMILES notation for 2-(diaminomethyl)hexanal?
The canonical SMILES for 2-(diaminomethyl)hexanal is CCCCC(C=O)C(N)N.
What is the InChIKey of 2-(diaminomethyl)hexanal?
The InChIKey is UHKBNLKYXYHAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O/c1-2-3-4-6(5-10)7(8)9/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 2-(diaminomethyl)hexanal?
2-(diaminomethyl)hexanal has a molecular weight of 144.22 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)hexanal is sourced from PubChem (CID 174437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).