N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine

C12H29N3 — CID 141145174

IUPACN-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine
SMILESCCC(C)NCN(CC)CNC(C)(C)C
InChIInChI=1S/C12H29N3/c1-7-11(3)13-9-15(8-2)10-14-12(4,5)6/h11,13-14H,7-10H2,1-6H3
InChIKeyICNFRKUWFULZCR-UHFFFAOYSA-N
MW215.38 g/mol
LogP2.00
Rot. Bonds7

About N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine

N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine (PubChem CID 141145174) has the molecular formula C12H29N3 and a molecular weight of 215.38 g/mol. Its IUPAC name is N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine.

Molecular Properties

Compound NameN-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine
PubChem CID141145174
Molecular FormulaC12H29N3
Molecular Weight215.38 g/mol
Exact Mass215.24
IUPAC NameN-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine
SMILESCCC(C)NCN(CC)CNC(C)(C)C
InChIInChI=1S/C12H29N3/c1-7-11(3)13-9-15(8-2)10-14-12(4,5)6/h11,13-14H,7-10H2,1-6H3
InChIKeyICNFRKUWFULZCR-UHFFFAOYSA-N
XLogP2.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine?
The IUPAC name of N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine (CID 141145174) is N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine.
What is the SMILES notation for N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine?
The canonical SMILES for N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine is CCC(C)NCN(CC)CNC(C)(C)C.
What is the InChIKey of N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine?
The InChIKey is ICNFRKUWFULZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3/c1-7-11(3)13-9-15(8-2)10-14-12(4,5)6/h11,13-14H,7-10H2,1-6H3.
What are the key properties of N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine?
N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine has a molecular weight of 215.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[(tert-butylamino)methyl]-N'-ethylmethanediamine is sourced from PubChem (CID 141145174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).