N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione

C14H29N5O2 — CID 175369374

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione
SMILESNCCNCCN.O=C(CCCCC(=O)N1CC1)N1CC1
InChIInChI=1S/C10H16N2O2.C4H13N3/c13-9(11-5-6-11)3-1-2-4-10(14)12-7-8-12;5-1-3-7-4-2-6/h1-8H2;7H,1-6H2
InChIKeyBMDAYHNRVUJNRQ-UHFFFAOYSA-N
MW299.42 g/mol
LogP-1.28
Rot. Bonds9

About N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione

N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione (PubChem CID 175369374) has the molecular formula C14H29N5O2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione
PubChem CID175369374
Molecular FormulaC14H29N5O2
Molecular Weight299.42 g/mol
Exact Mass299.23
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione
SMILESNCCNCCN.O=C(CCCCC(=O)N1CC1)N1CC1
InChIInChI=1S/C10H16N2O2.C4H13N3/c13-9(11-5-6-11)3-1-2-4-10(14)12-7-8-12;5-1-3-7-4-2-6/h1-8H2;7H,1-6H2
InChIKeyBMDAYHNRVUJNRQ-UHFFFAOYSA-N
XLogP-1.28
TPSA104.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione with MolForge

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Related Compounds

3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
4-(4-aminobutanoyl)piperazine-1-carboxylic acid
CID 122623364
2-(2-aminoethylamino)-1-(azepan-1-yl)ethanone
CID 62140336
2-(2-aminoethylamino)-1-piperidin-1-ylethanone
CID 62140335
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
4-amino-N-(3-oxo-3-piperidin-1-ylpropyl)butanamide
CID 70095936
4-(3-aminopropanoyl)piperazine-1-carboxamide
CID 2756537
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
CID 119316226
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione (CID 175369374) is N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione is NCCNCCN.O=C(CCCCC(=O)N1CC1)N1CC1.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione?
The InChIKey is BMDAYHNRVUJNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C4H13N3/c13-9(11-5-6-11)3-1-2-4-10(14)12-7-8-12;5-1-3-7-4-2-6/h1-8H2;7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione?
N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione has a molecular weight of 299.42 g/mol, XLogP of -1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione is sourced from PubChem (CID 175369374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).