1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine

C14H28N2O2 — CID 174921359

IUPAC1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine
SMILESCCCC(CC1CO1)(NC)C(CNC)CC1CO1
InChIInChI=1S/C14H28N2O2/c1-4-5-14(16-3,7-13-10-18-13)11(8-15-2)6-12-9-17-12/h11-13,15-16H,4-10H2,1-3H3
InChIKeyHMSJLZKFZDBZPN-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.16
Rot. Bonds10

About 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine

1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine (PubChem CID 174921359) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine
PubChem CID174921359
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine
SMILESCCCC(CC1CO1)(NC)C(CNC)CC1CO1
InChIInChI=1S/C14H28N2O2/c1-4-5-14(16-3,7-13-10-18-13)11(8-15-2)6-12-9-17-12/h11-13,15-16H,4-10H2,1-3H3
InChIKeyHMSJLZKFZDBZPN-UHFFFAOYSA-N
XLogP1.16
TPSA49.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(oxiran-2-ylmethyl)pyrrolidine
CID 175224745

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine (CID 174921359) is 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine is CCCC(CC1CO1)(NC)C(CNC)CC1CO1.
What is the InChIKey of 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine?
The InChIKey is HMSJLZKFZDBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-5-14(16-3,7-13-10-18-13)11(8-15-2)6-12-9-17-12/h11-13,15-16H,4-10H2,1-3H3.
What are the key properties of 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine?
1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine has a molecular weight of 256.39 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-2,3-bis(oxiran-2-ylmethyl)hexane-1,3-diamine is sourced from PubChem (CID 174921359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).