acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine

C16H34N2O — CID 142946156

IUPACacetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine
SMILESCC=O.CCCCNCC[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H30N2.C2H4O/c1-2-3-10-16-11-9-14(15)12-13-7-5-4-6-8-13;1-2-3/h13-14,16H,2-12,15H2,1H3;2H,1H3/t14-;/m1./s1
InChIKeyYQDRHOOHEAFIOS-PFEQFJNWSA-N
MW270.46 g/mol
LogP3.27
Rot. Bonds8

About acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine

acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine (PubChem CID 142946156) has the molecular formula C16H34N2O and a molecular weight of 270.46 g/mol. Its IUPAC name is acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine.

Molecular Properties

Compound Nameacetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine
PubChem CID142946156
Molecular FormulaC16H34N2O
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC Nameacetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine
SMILESCC=O.CCCCNCC[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H30N2.C2H4O/c1-2-3-10-16-11-9-14(15)12-13-7-5-4-6-8-13;1-2-3/h13-14,16H,2-12,15H2,1H3;2H,1H3/t14-;/m1./s1
InChIKeyYQDRHOOHEAFIOS-PFEQFJNWSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine?
The IUPAC name of acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine (CID 142946156) is acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine.
What is the SMILES notation for acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine?
The canonical SMILES for acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine is CC=O.CCCCNCC[C@@H](N)CC1CCCCC1.
What is the InChIKey of acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine?
The InChIKey is YQDRHOOHEAFIOS-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H30N2.C2H4O/c1-2-3-10-16-11-9-14(15)12-13-7-5-4-6-8-13;1-2-3/h13-14,16H,2-12,15H2,1H3;2H,1H3/t14-;/m1./s1.
What are the key properties of acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine?
acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine has a molecular weight of 270.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(3S)-1-N-butyl-4-cyclohexylbutane-1,3-diamine is sourced from PubChem (CID 142946156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).