N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine

C31H70N4 — CID 21331399

IUPACN,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine
SMILESCCCCNCCC(C)CCC(C)CNCCCC.CCNCCCCC(C)CCCCNCC
InChIInChI=1S/C17H38N2.C14H32N2/c1-5-7-12-18-14-11-16(3)9-10-17(4)15-19-13-8-6-2;1-4-15-12-8-6-10-14(3)11-7-9-13-16-5-2/h16-19H,5-15H2,1-4H3;14-16H,4-13H2,1-3H3
InChIKeyDECBIWAGMYVQPE-UHFFFAOYSA-N
MW498.93 g/mol
LogP7.39
Rot. Bonds26

About N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine

N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine (PubChem CID 21331399) has the molecular formula C31H70N4 and a molecular weight of 498.93 g/mol. Its IUPAC name is N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine.

Molecular Properties

Compound NameN,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine
PubChem CID21331399
Molecular FormulaC31H70N4
Molecular Weight498.93 g/mol
Exact Mass498.56
IUPAC NameN,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine
SMILESCCCCNCCC(C)CCC(C)CNCCCC.CCNCCCCC(C)CCCCNCC
InChIInChI=1S/C17H38N2.C14H32N2/c1-5-7-12-18-14-11-16(3)9-10-17(4)15-19-13-8-6-2;1-4-15-12-8-6-10-14(3)11-7-9-13-16-5-2/h16-19H,5-15H2,1-4H3;14-16H,4-13H2,1-3H3
InChIKeyDECBIWAGMYVQPE-UHFFFAOYSA-N
XLogP7.39
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine with MolForge

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Related Compounds

3-methyl-N-(2-methylpropyl)octan-1-amine
CID 81019689
5-methyl-N-propylnonan-1-amine
CID 123719528
N-ethyl-3-methyl-N'-propylpentane-1,5-diamine
CID 163901497
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
N-butyl-2-methylpentane-1,5-diamine
CID 104681936
N,N'-diethyl-2-methylpentane-1,5-diamine;molecular hydrogen
CID 142254763
7-methyl-N-propyltridecan-1-amine
CID 123278261
3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride
CID 173330478
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
CID 165044309
N-ethyl-9-methylundecan-1-amine
CID 148817249
N-ethyl-11-methyltridecan-1-amine
CID 167239915

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine?
The IUPAC name of N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine (CID 21331399) is N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine.
What is the SMILES notation for N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine?
The canonical SMILES for N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine is CCCCNCCC(C)CCC(C)CNCCCC.CCNCCCCC(C)CCCCNCC.
What is the InChIKey of N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine?
The InChIKey is DECBIWAGMYVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2.C14H32N2/c1-5-7-12-18-14-11-16(3)9-10-17(4)15-19-13-8-6-2;1-4-15-12-8-6-10-14(3)11-7-9-13-16-5-2/h16-19H,5-15H2,1-4H3;14-16H,4-13H2,1-3H3.
What are the key properties of N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine?
N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine has a molecular weight of 498.93 g/mol, XLogP of 7.39, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine is sourced from PubChem (CID 21331399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).