(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal

C15H29N3O2 — CID 146475227

IUPAC(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal
SMILESCNCCN/C(C(C)=O)=C(/C=O)NCCCC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-12(20)14(18-10-9-16-5)13(11-19)17-8-6-7-15(2,3)4/h11,16-18H,6-10H2,1-5H3/b14-13-
InChIKeyGCQDJAYCPBTACO-YPKPFQOOSA-N
MW283.42 g/mol
LogP1.21
Rot. Bonds10

About (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal

(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal (PubChem CID 146475227) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal.

Molecular Properties

Compound Name(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal
PubChem CID146475227
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal
SMILESCNCCN/C(C(C)=O)=C(/C=O)NCCCC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-12(20)14(18-10-9-16-5)13(11-19)17-8-6-7-15(2,3)4/h11,16-18H,6-10H2,1-5H3/b14-13-
InChIKeyGCQDJAYCPBTACO-YPKPFQOOSA-N
XLogP1.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal?
The IUPAC name of (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal (CID 146475227) is (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal.
What is the SMILES notation for (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal?
The canonical SMILES for (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal is CNCCN/C(C(C)=O)=C(/C=O)NCCCC(C)(C)C.
What is the InChIKey of (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal?
The InChIKey is GCQDJAYCPBTACO-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-12(20)14(18-10-9-16-5)13(11-19)17-8-6-7-15(2,3)4/h11,16-18H,6-10H2,1-5H3/b14-13-.
What are the key properties of (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal?
(Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal has a molecular weight of 283.42 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,4-dimethylpentylamino)-3-[2-(methylamino)ethylamino]-4-oxopent-2-enal is sourced from PubChem (CID 146475227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).