N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine

C23H57N5 — CID 159847702

IUPACN'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine
SMILESCCCCN(C)CC.CCN(C)CCCNC.CCNCCCN(CC)CC
InChIInChI=1S/C9H22N2.C7H18N2.C7H17N/c1-4-10-8-7-9-11(5-2)6-3;1-4-9(3)7-5-6-8-2;1-4-6-7-8(3)5-2/h10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;4-7H2,1-3H3
InChIKeyNPNGMDPAFIAQMY-UHFFFAOYSA-N
MW403.74 g/mol
LogP3.61
Rot. Bonds16

About N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine

N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine (PubChem CID 159847702) has the molecular formula C23H57N5 and a molecular weight of 403.74 g/mol. Its IUPAC name is N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine
PubChem CID159847702
Molecular FormulaC23H57N5
Molecular Weight403.74 g/mol
Exact Mass403.46
IUPAC NameN'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine
SMILESCCCCN(C)CC.CCN(C)CCCNC.CCNCCCN(CC)CC
InChIInChI=1S/C9H22N2.C7H18N2.C7H17N/c1-4-10-8-7-9-11(5-2)6-3;1-4-9(3)7-5-6-8-2;1-4-6-7-8(3)5-2/h10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;4-7H2,1-3H3
InChIKeyNPNGMDPAFIAQMY-UHFFFAOYSA-N
XLogP3.61
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-N-ethyl-N'-methylpropane-1,3-diamine
CID 61386866
N,N'-diethyl-N'-methylbutane-1,4-diamine
CID 62418557
N-ethyl-N'-methyl-N'-pentylpropane-1,3-diamine
CID 61386627
N',N'-diethyl-N-methylpropane-1,3-diamine;molecular hydrogen;propane
CID 156874721
N'-ethyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386623
N'-butyl-N'-ethyl-N-propylpropane-1,3-diamine
CID 61386892
N-ethyl-N',N'-dipropylpropane-1,3-diamine
CID 19755940
N'-ethyl-N-methyl-N'-[2-(methylamino)ethyl]propane-1,3-diamine
CID 142226092
ethane;N'-ethyl-N,N'-dimethylethane-1,2-diamine
CID 142870975
decane;N,N-diethylbutan-1-amine;N,N-diethylethanamine;N,N-diethylhexan-1-amine;N,N-diethylpentan-1-amine;N,N-diethylpropan-1-amine;N-ethylpentan-1-amine;N-ethylpropan-1-amine;heptane;hexane;nonane;octane;pentane;N-propylpentan-1-amine;N-propylpropan-1-amine
CID 167691953
N,N'-dibutyl-N'-methylmethanediamine
CID 166686038
N,N'-diethyl-N'-hexadecylethane-1,2-diamine
CID 154098014

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine?
The IUPAC name of N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine (CID 159847702) is N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine?
The canonical SMILES for N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine is CCCCN(C)CC.CCN(C)CCCNC.CCNCCCN(CC)CC.
What is the InChIKey of N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine?
The InChIKey is NPNGMDPAFIAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2.C7H18N2.C7H17N/c1-4-10-8-7-9-11(5-2)6-3;1-4-9(3)7-5-6-8-2;1-4-6-7-8(3)5-2/h10H,4-9H2,1-3H3;8H,4-7H2,1-3H3;4-7H2,1-3H3.
What are the key properties of N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine?
N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine has a molecular weight of 403.74 g/mol, XLogP of 3.61, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N,N'-dimethylpropane-1,3-diamine;N-ethyl-N-methylbutan-1-amine;N,N',N'-triethylpropane-1,3-diamine is sourced from PubChem (CID 159847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).