N',N'-dimethylpropane-1,3-diamine;docosane

C27H60N2 — CID 174425037

IUPACN',N'-dimethylpropane-1,3-diamine;docosane
SMILESCCCCCCCCCCCCCCCCCCCCCC.CN(C)CCCN
InChIInChI=1S/C22H46.C5H14N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-7(2)5-3-4-6/h3-22H2,1-2H3;3-6H2,1-2H3
InChIKeyHZOVHXSOLMOLOM-UHFFFAOYSA-N
MW412.79 g/mol
LogP8.73
Rot. Bonds22

About N',N'-dimethylpropane-1,3-diamine;docosane

N',N'-dimethylpropane-1,3-diamine;docosane (PubChem CID 174425037) has the molecular formula C27H60N2 and a molecular weight of 412.79 g/mol. Its IUPAC name is N',N'-dimethylpropane-1,3-diamine;docosane.

Molecular Properties

Compound NameN',N'-dimethylpropane-1,3-diamine;docosane
PubChem CID174425037
Molecular FormulaC27H60N2
Molecular Weight412.79 g/mol
Exact Mass412.48
IUPAC NameN',N'-dimethylpropane-1,3-diamine;docosane
SMILESCCCCCCCCCCCCCCCCCCCCCC.CN(C)CCCN
InChIInChI=1S/C22H46.C5H14N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-7(2)5-3-4-6/h3-22H2,1-2H3;3-6H2,1-2H3
InChIKeyHZOVHXSOLMOLOM-UHFFFAOYSA-N
XLogP8.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-dimethylpropane-1,3-diamine;docosane 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

bis(N',N'-dimethylpropane-1,3-diamine);dihydrochloride
CID 173033128
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
azane;N,N-dimethyltetradecan-1-amine
CID 175798772
N,N-dimethyldodecan-1-amine;phosphane
CID 157284001
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
N,N-dimethylpentacosan-1-amine;hydrobromide
CID 174802696
bis(N,N-dimethyloctan-1-amine);dodecane;dihydrobromide
CID 175534819
N',N'-dimethylicosane-1,20-diamine
CID 54351766
borane;N,N-dimethylhexan-1-amine
CID 134905026

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpropane-1,3-diamine;docosane?
The IUPAC name of N',N'-dimethylpropane-1,3-diamine;docosane (CID 174425037) is N',N'-dimethylpropane-1,3-diamine;docosane.
What is the SMILES notation for N',N'-dimethylpropane-1,3-diamine;docosane?
The canonical SMILES for N',N'-dimethylpropane-1,3-diamine;docosane is CCCCCCCCCCCCCCCCCCCCCC.CN(C)CCCN.
What is the InChIKey of N',N'-dimethylpropane-1,3-diamine;docosane?
The InChIKey is HZOVHXSOLMOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C5H14N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-7(2)5-3-4-6/h3-22H2,1-2H3;3-6H2,1-2H3.
What are the key properties of N',N'-dimethylpropane-1,3-diamine;docosane?
N',N'-dimethylpropane-1,3-diamine;docosane has a molecular weight of 412.79 g/mol, XLogP of 8.73, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpropane-1,3-diamine;docosane is sourced from PubChem (CID 174425037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).