N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane

C29H68N4 — CID 160540999

IUPACN,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane
SMILESCCCCCC.CCCCCN(C)CCCCN(C)CC.CCN(C)CCCCN(C)CC
InChIInChI=1S/C13H30N2.C10H24N2.C6H14/c1-5-7-8-12-15(4)13-10-9-11-14(3)6-2;1-5-11(3)9-7-8-10-12(4)6-2;1-3-5-6-4-2/h5-13H2,1-4H3;5-10H2,1-4H3;3-6H2,1-2H3
InChIKeyQWTYLADGRXDCEL-UHFFFAOYSA-N
MW472.89 g/mol
LogP7.10
Rot. Bonds20

About N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane

N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane (PubChem CID 160540999) has the molecular formula C29H68N4 and a molecular weight of 472.89 g/mol. Its IUPAC name is N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane.

Molecular Properties

Compound NameN,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane
PubChem CID160540999
Molecular FormulaC29H68N4
Molecular Weight472.89 g/mol
Exact Mass472.54
IUPAC NameN,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane
SMILESCCCCCC.CCCCCN(C)CCCCN(C)CC.CCN(C)CCCCN(C)CC
InChIInChI=1S/C13H30N2.C10H24N2.C6H14/c1-5-7-8-12-15(4)13-10-9-11-14(3)6-2;1-5-11(3)9-7-8-10-12(4)6-2;1-3-5-6-4-2/h5-13H2,1-4H3;5-10H2,1-4H3;3-6H2,1-2H3
InChIKeyQWTYLADGRXDCEL-UHFFFAOYSA-N
XLogP7.10
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyltridecan-1-amine
CID 71442842
ethane;N-ethyl-N-methylpentan-1-amine
CID 142145247
N-ethyl-N-methyloctadecan-1-amine;hydrochloride
CID 174373981
N-ethyl-N-methyldodecan-1-amine;hydrochloride
CID 86105251
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-butyl-N-methylpentan-1-amine
CID 54060013
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875

Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane?
The IUPAC name of N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane (CID 160540999) is N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane.
What is the SMILES notation for N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane?
The canonical SMILES for N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane is CCCCCC.CCCCCN(C)CCCCN(C)CC.CCN(C)CCCCN(C)CC.
What is the InChIKey of N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane?
The InChIKey is QWTYLADGRXDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2.C10H24N2.C6H14/c1-5-7-8-12-15(4)13-10-9-11-14(3)6-2;1-5-11(3)9-7-8-10-12(4)6-2;1-3-5-6-4-2/h5-13H2,1-4H3;5-10H2,1-4H3;3-6H2,1-2H3.
What are the key properties of N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane?
N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane has a molecular weight of 472.89 g/mol, XLogP of 7.10, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-N,N'-dimethylbutane-1,4-diamine;N-ethyl-N,N'-dimethyl-N'-pentylbutane-1,4-diamine;hexane is sourced from PubChem (CID 160540999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).