1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one

C12H25N3O — CID 91091090

IUPAC1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one
SMILESC=C(C)C(N)CC(=O)C(CCN)CCNC
InChIInChI=1S/C12H25N3O/c1-9(2)11(14)8-12(16)10(4-6-13)5-7-15-3/h10-11,15H,1,4-8,13-14H2,2-3H3
InChIKeyVHIPZZJABKLWPP-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.42
Rot. Bonds9

About 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one

1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one (PubChem CID 91091090) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one.

Molecular Properties

Compound Name1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one
PubChem CID91091090
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one
SMILESC=C(C)C(N)CC(=O)C(CCN)CCNC
InChIInChI=1S/C12H25N3O/c1-9(2)11(14)8-12(16)10(4-6-13)5-7-15-3/h10-11,15H,1,4-8,13-14H2,2-3H3
InChIKeyVHIPZZJABKLWPP-UHFFFAOYSA-N
XLogP0.42
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Prop-1-en-2-ylpyrrolidin-3-yl)ethanone
CID 59027806
(5S)-5-amino-2,6-dimethyloct-1-en-4-one
CID 89386562
3,3,8-Trimethyl-4-methylidene-5-(propylamino)decan-2-one
CID 90740375
5-Amino-2,6-dimethyloct-1-en-4-one
CID 116552850
5-Amino-7-methyl-6-methylideneoctan-2-one
CID 121258895
2,7-Dimethyl-4-(propan-2-ylamino)oct-7-en-3-one
CID 130433911
Ethane;2-ethenyl-5-(2-methylpropyl)piperidin-4-one
CID 143575868
3,5-Dimethyl-7-(4-methylpent-4-en-2-ylamino)heptan-2-one
CID 155448055
(4S)-6-(aminomethyl)-4-(methylamino)hept-6-en-2-one;uranium
CID 164058496
(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one
CID 166895132
4-Methyl-1-piperidin-4-ylpent-4-en-1-one
CID 114477846
6-Amino-2,7-dimethylnon-1-en-5-one
CID 114477868

Frequently Asked Questions

What is the IUPAC name of 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one?
The IUPAC name of 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one (CID 91091090) is 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one.
What is the SMILES notation for 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one?
The canonical SMILES for 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one is C=C(C)C(N)CC(=O)C(CCN)CCNC.
What is the InChIKey of 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one?
The InChIKey is VHIPZZJABKLWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(2)11(14)8-12(16)10(4-6-13)5-7-15-3/h10-11,15H,1,4-8,13-14H2,2-3H3.
What are the key properties of 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one?
1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one has a molecular weight of 227.35 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diamino-7-methyl-3-[2-(methylamino)ethyl]oct-7-en-4-one is sourced from PubChem (CID 91091090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).