3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine

C12H27N3 — CID 155190233

IUPAC3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine
SMILESCCNC(C)(C)CCN(C)CC1NC1C
InChIInChI=1S/C12H27N3/c1-6-13-12(3,4)7-8-15(5)9-11-10(2)14-11/h10-11,13-14H,6-9H2,1-5H3
InChIKeyABSNAQHCAWHSEA-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.06
Rot. Bonds7

About 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine

3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine (PubChem CID 155190233) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine
PubChem CID155190233
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine
SMILESCCNC(C)(C)CCN(C)CC1NC1C
InChIInChI=1S/C12H27N3/c1-6-13-12(3,4)7-8-15(5)9-11-10(2)14-11/h10-11,13-14H,6-9H2,1-5H3
InChIKeyABSNAQHCAWHSEA-UHFFFAOYSA-N
XLogP1.06
TPSA37.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine (CID 155190233) is 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine is CCNC(C)(C)CCN(C)CC1NC1C.
What is the InChIKey of 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine?
The InChIKey is ABSNAQHCAWHSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-6-13-12(3,4)7-8-15(5)9-11-10(2)14-11/h10-11,13-14H,6-9H2,1-5H3.
What are the key properties of 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine?
3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N,3-dimethyl-1-N-[(3-methylaziridin-2-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 155190233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).