3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine

C13H28N2 — CID 62417278

IUPAC3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine
SMILESC=C(C)CN(CC)C(C)CCNCCC
InChIInChI=1S/C13H28N2/c1-6-9-14-10-8-13(5)15(7-2)11-12(3)4/h13-14H,3,6-11H2,1-2,4-5H3
InChIKeyPRRILFAGFHIVNW-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.66
Rot. Bonds9

About 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine

3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine (PubChem CID 62417278) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine
PubChem CID62417278
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine
SMILESC=C(C)CN(CC)C(C)CCNCCC
InChIInChI=1S/C13H28N2/c1-6-9-14-10-8-13(5)15(7-2)11-12(3)4/h13-14H,3,6-11H2,1-2,4-5H3
InChIKeyPRRILFAGFHIVNW-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-ethyl-1-N-methyl-2-N-(2-methylprop-2-enyl)pentane-1,2-diamine
CID 83043424
2-N-ethyl-2-N-(2-methylprop-2-enyl)-1-N-(2-methylpropyl)propane-1,2-diamine
CID 62419582
3-N,3-N-bis(2-methylpropyl)-1-N-propylbutane-1,3-diamine
CID 55073718
3-N-(cyclopropylmethyl)-3-N-ethyl-1-N-propylbutane-1,3-diamine
CID 63940082
3-N-ethyl-1-N,2-dimethyl-3-N-(2-methylprop-2-enyl)butane-1,3-diamine
CID 79414159
3-N-(2-ethoxyethyl)-3-N-ethyl-1-N-propylbutane-1,3-diamine
CID 63692329
1-N-tert-butyl-2-N-ethyl-2-N-(2-methylprop-2-enyl)pentane-1,2-diamine
CID 83043527
3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine
CID 62425173
3-N-ethyl-3-N-(furan-2-ylmethyl)-1-N-propylbutane-1,3-diamine
CID 62461756
ethane;3-methyl-N-propylbutan-1-amine
CID 142041555
2,3,5-trimethyl-N-propylhex-5-en-1-amine
CID 81016031
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
CID 161380270

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine (CID 62417278) is 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine is C=C(C)CN(CC)C(C)CCNCCC.
What is the InChIKey of 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine?
The InChIKey is PRRILFAGFHIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-6-9-14-10-8-13(5)15(7-2)11-12(3)4/h13-14H,3,6-11H2,1-2,4-5H3.
What are the key properties of 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine?
3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine has a molecular weight of 212.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-methylprop-2-enyl)-1-N-propylbutane-1,3-diamine is sourced from PubChem (CID 62417278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).