4-amino-7-(diaminomethylamino)-2-methylheptan-3-one

C9H22N4O — CID 148543168

IUPAC4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
SMILESCC(C)C(=O)C(N)CCCNC(N)N
InChIInChI=1S/C9H22N4O/c1-6(2)8(14)7(10)4-3-5-13-9(11)12/h6-7,9,13H,3-5,10-12H2,1-2H3
InChIKeyMSOSTTLZOPYBRU-UHFFFAOYSA-N
MW202.30 g/mol
LogP-0.89
Rot. Bonds7

About 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one

4-amino-7-(diaminomethylamino)-2-methylheptan-3-one (PubChem CID 148543168) has the molecular formula C9H22N4O and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one.

Molecular Properties

Compound Name4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
PubChem CID148543168
Molecular FormulaC9H22N4O
Molecular Weight202.30 g/mol
Exact Mass202.18
IUPAC Name4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
SMILESCC(C)C(=O)C(N)CCCNC(N)N
InChIInChI=1S/C9H22N4O/c1-6(2)8(14)7(10)4-3-5-13-9(11)12/h6-7,9,13H,3-5,10-12H2,1-2H3
InChIKeyMSOSTTLZOPYBRU-UHFFFAOYSA-N
XLogP-0.89
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N"-(4-aminopentyl)methanetriamine
CID 89061726
(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
CID 122418789
(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
CID 89257101
(2S)-2-amino-1-(diaminomethylamino)-4-methylpentan-3-one
CID 118026334
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
2-(4-aminopentylamino)propanoic acid
CID 142180855
(4S)-4,7-diamino-2-(butylamino)heptan-3-one
CID 176659037
2-methyl-4-[3-[(4-methyl-3-oxopentan-2-yl)amino]propylamino]pentan-3-one
CID 57072126
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one?
The IUPAC name of 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one (CID 148543168) is 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one.
What is the SMILES notation for 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one?
The canonical SMILES for 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one is CC(C)C(=O)C(N)CCCNC(N)N.
What is the InChIKey of 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one?
The InChIKey is MSOSTTLZOPYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4O/c1-6(2)8(14)7(10)4-3-5-13-9(11)12/h6-7,9,13H,3-5,10-12H2,1-2H3.
What are the key properties of 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one?
4-amino-7-(diaminomethylamino)-2-methylheptan-3-one has a molecular weight of 202.30 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(diaminomethylamino)-2-methylheptan-3-one is sourced from PubChem (CID 148543168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).