N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine

C12H29N3 — CID 58600087

IUPACN-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine
SMILESCC(C)CCNCCNCCNC(C)C
InChIInChI=1S/C12H29N3/c1-11(2)5-6-13-7-8-14-9-10-15-12(3)4/h11-15H,5-10H2,1-4H3
InChIKeyFTKSHWSLNBFQOD-UHFFFAOYSA-N
MW215.38 g/mol
LogP1.21
Rot. Bonds10

About N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine

N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine (PubChem CID 58600087) has the molecular formula C12H29N3 and a molecular weight of 215.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine
PubChem CID58600087
Molecular FormulaC12H29N3
Molecular Weight215.38 g/mol
Exact Mass215.24
IUPAC NameN-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine
SMILESCC(C)CCNCCNCCNC(C)C
InChIInChI=1S/C12H29N3/c1-11(2)5-6-13-7-8-14-9-10-15-12(3)4/h11-15H,5-10H2,1-4H3
InChIKeyFTKSHWSLNBFQOD-UHFFFAOYSA-N
XLogP1.21
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine (CID 58600087) is N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine is CC(C)CCNCCNCCNC(C)C.
What is the InChIKey of N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine?
The InChIKey is FTKSHWSLNBFQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3/c1-11(2)5-6-13-7-8-14-9-10-15-12(3)4/h11-15H,5-10H2,1-4H3.
What are the key properties of N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine?
N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine has a molecular weight of 215.38 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N'-[2-(propan-2-ylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 58600087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).