2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal

C7H16N4O — CID 134444403

IUPAC2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal
SMILESCNC(NC)=C(C=O)NCCN
InChIInChI=1S/C7H16N4O/c1-9-7(10-2)6(5-12)11-4-3-8/h5,9-11H,3-4,8H2,1-2H3
InChIKeyXFWMQRZNFYXEDB-UHFFFAOYSA-N
MW172.23 g/mol
LogP-1.66
Rot. Bonds6

About 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal

2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal (PubChem CID 134444403) has the molecular formula C7H16N4O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal.

Molecular Properties

Compound Name2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal
PubChem CID134444403
Molecular FormulaC7H16N4O
Molecular Weight172.23 g/mol
Exact Mass172.13
IUPAC Name2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal
SMILESCNC(NC)=C(C=O)NCCN
InChIInChI=1S/C7H16N4O/c1-9-7(10-2)6(5-12)11-4-3-8/h5,9-11H,3-4,8H2,1-2H3
InChIKeyXFWMQRZNFYXEDB-UHFFFAOYSA-N
XLogP-1.66
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-(2-aminoethylamino)but-2-enal
CID 134517746
(Z)-N-(2-aminoethyl)-4-oxobut-2-enamide
CID 88954023
N'-[(Z)-but-2-en-2-yl]ethane-1,2-diamine
CID 55288959
N,N'-bis(2-aminoethyl)but-2-enediamide
CID 86151646
N-(2-aminoethyl)acetamide;ethanamine
CID 142425997
N-(2-aminoethyl)-2-methyl-2-(methylamino)propanamide
CID 62846737
(methyliminomethylamino) N-(2-aminoethyl)carbamate
CID 142470605
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide
CID 15388023
N'-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
CID 90261773
2-aminoethylcarbamic acid;ethane-1,2-diamine
CID 173123668
N-(2-aminoethyl)-3,3-dimethyl-2-methylidenebutanamide
CID 90944111

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal?
The IUPAC name of 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal (CID 134444403) is 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal.
What is the SMILES notation for 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal?
The canonical SMILES for 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal is CNC(NC)=C(C=O)NCCN.
What is the InChIKey of 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal?
The InChIKey is XFWMQRZNFYXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O/c1-9-7(10-2)6(5-12)11-4-3-8/h5,9-11H,3-4,8H2,1-2H3.
What are the key properties of 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal?
2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal has a molecular weight of 172.23 g/mol, XLogP of -1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-3,3-bis(methylamino)prop-2-enal is sourced from PubChem (CID 134444403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).