N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine

C27H67N7 — CID 167573929

IUPACN'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCN(C)C.CCCCN(C)CCCN.CNCCN(CCNC)CCNC
InChIInChI=1S/C10H23N.C9H24N4.C8H20N2/c1-4-5-6-7-8-9-10-11(2)3;1-10-4-7-13(8-5-11-2)9-6-12-3;1-3-4-7-10(2)8-5-6-9/h4-10H2,1-3H3;10-12H,4-9H2,1-3H3;3-9H2,1-2H3
InChIKeyGGTQLLYMFJPBNV-UHFFFAOYSA-N
MW489.88 g/mol
LogP2.92
Rot. Bonds22

About N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine

N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine (PubChem CID 167573929) has the molecular formula C27H67N7 and a molecular weight of 489.88 g/mol. Its IUPAC name is N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine
PubChem CID167573929
Molecular FormulaC27H67N7
Molecular Weight489.88 g/mol
Exact Mass489.55
IUPAC NameN'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCN(C)C.CCCCN(C)CCCN.CNCCN(CCNC)CCNC
InChIInChI=1S/C10H23N.C9H24N4.C8H20N2/c1-4-5-6-7-8-9-10-11(2)3;1-10-4-7-13(8-5-11-2)9-6-12-3;1-3-4-7-10(2)8-5-6-9/h4-10H2,1-3H3;10-12H,4-9H2,1-3H3;3-9H2,1-2H3
InChIKeyGGTQLLYMFJPBNV-UHFFFAOYSA-N
XLogP2.92
TPSA71.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-heptyl-N,N'-dimethylethane-1,2-diamine
CID 43374401
N'-heptadecyl-N,N'-dimethylethane-1,2-diamine
CID 23574295
N',N'-dimethylpropane-1,3-diamine;docosane
CID 174425037
N,N'-dimethyl-N'-tetradecylbutane-1,4-diamine
CID 139950987
N,N-dimethyloctan-1-amine;N-dodecyl-N-methyldodecan-1-amine
CID 23134819
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-[2-[2-[butyl(methyl)amino]ethyl-methylamino]ethyl]-N'-methylpropane-1,3-diamine
CID 167586856
N'-[5-(2-aminoethylamino)pentyl]-N-methylpentane-1,5-diamine;N'-(2-aminoethyl)-N'-butylethane-1,2-diamine;N'-(2-aminoethyl)-N-methylpentane-1,5-diamine;N'-(3-aminopropyl)-N'-[3-(methylamino)propyl]propane-1,3-diamine;methane;N'-[5-(methylamino)pentyl]pentane-1,5-diamine;N'-[3-[3-(methylamino)propylamino]propyl]propane-1,3-diamine;N'-[3-(methylamino)propyl]propane-1,3-diamine;N'-methyl-N'-[3-(methylamino)propyl]propane-1,3-diamine;N'-methylpentane-1,5-diamine
CID 162113138
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 160614598
N,N-dimethyl-N'-[2-(methylamino)ethyl]-N'-propylpropane-1,3-diamine
CID 114525574

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine (CID 167573929) is N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine is CCCCCCCCN(C)C.CCCCN(C)CCCN.CNCCN(CCNC)CCNC.
What is the InChIKey of N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine?
The InChIKey is GGTQLLYMFJPBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C9H24N4.C8H20N2/c1-4-5-6-7-8-9-10-11(2)3;1-10-4-7-13(8-5-11-2)9-6-12-3;1-3-4-7-10(2)8-5-6-9/h4-10H2,1-3H3;10-12H,4-9H2,1-3H3;3-9H2,1-2H3.
What are the key properties of N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine?
N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine has a molecular weight of 489.88 g/mol, XLogP of 2.92, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-methylpropane-1,3-diamine;N,N-dimethyloctan-1-amine;N-methyl-N',N'-bis[2-(methylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 167573929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).