N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate

C13H28N4O4 — CID 131738461

IUPACN',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC.NCCN(CCN)CCN
InChIInChI=1S/C7H10O4.C6H18N4/c1-5(7(9)11-3)4-6(8)10-2;7-1-4-10(5-2-8)6-3-9/h1,4H2,2-3H3;1-9H2
InChIKeyYYIKBRQODYYQBS-UHFFFAOYSA-N
MW304.39 g/mol
LogP-1.56
Rot. Bonds9

About N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate

N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate (PubChem CID 131738461) has the molecular formula C13H28N4O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate.

Molecular Properties

Compound NameN',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate
PubChem CID131738461
Molecular FormulaC13H28N4O4
Molecular Weight304.39 g/mol
Exact Mass304.21
IUPAC NameN',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC.NCCN(CCN)CCN
InChIInChI=1S/C7H10O4.C6H18N4/c1-5(7(9)11-3)4-6(8)10-2;7-1-4-10(5-2-8)6-3-9/h1,4H2,2-3H3;1-9H2
InChIKeyYYIKBRQODYYQBS-UHFFFAOYSA-N
XLogP-1.56
TPSA133.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
methyl 3-[2-[bis(2-aminoethyl)amino]ethylamino]propanoate
CID 102046536
methyl 2-[2-aminoethyl(propyl)amino]acetate
CID 63383086
methyl 3-[2-aminoethyl(methyl)amino]-3-oxopropanoate
CID 117126525
dimethyl 2-methylidene-5-oxoheptanedioate
CID 146643852
methyl 2-[2-[2-aminoethyl-(2-methoxy-2-oxoethyl)amino]ethyl-ethylamino]acetate
CID 155041284
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate?
The IUPAC name of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate (CID 131738461) is N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate.
What is the SMILES notation for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate?
The canonical SMILES for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)OC.NCCN(CCN)CCN.
What is the InChIKey of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate?
The InChIKey is YYIKBRQODYYQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C6H18N4/c1-5(7(9)11-3)4-6(8)10-2;7-1-4-10(5-2-8)6-3-9/h1,4H2,2-3H3;1-9H2.
What are the key properties of N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate?
N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate has a molecular weight of 304.39 g/mol, XLogP of -1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-aminoethyl)ethane-1,2-diamine;dimethyl 2-methylidenebutanedioate is sourced from PubChem (CID 131738461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).