(2S)-1,2-diaminoheptan-3-one

C7H16N2O — CID 157131527

IUPAC(2S)-1,2-diaminoheptan-3-one
SMILESCCCCC(=O)[C@@H](N)CN
InChIInChI=1S/C7H16N2O/c1-2-3-4-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
InChIKeyTWRNLJWQJAMASR-LURJTMIESA-N
MW144.22 g/mol
LogP0.03
Rot. Bonds5

About (2S)-1,2-diaminoheptan-3-one

(2S)-1,2-diaminoheptan-3-one (PubChem CID 157131527) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is (2S)-1,2-diaminoheptan-3-one.

Molecular Properties

Compound Name(2S)-1,2-diaminoheptan-3-one
PubChem CID157131527
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name(2S)-1,2-diaminoheptan-3-one
SMILESCCCCC(=O)[C@@H](N)CN
InChIInChI=1S/C7H16N2O/c1-2-3-4-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
InChIKeyTWRNLJWQJAMASR-LURJTMIESA-N
XLogP0.03
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1,2-diaminotetradecan-3-one
CID 94859791
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
1,2-diamino-8-hydroxyoctan-3-one
CID 139476042
(2S)-1,2-diaminopentan-3-one
CID 88560983
2-amino-1-hydroxyoctadecan-3-one
CID 631
4-aminotetradec-1-en-5-one
CID 116606806
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
6-amino-2-methyldecan-5-one
CID 116556613
2,3-diamino-N-octadecylpropanamide
CID 158457421
2,4-diamino-5-oxodecanoic acid
CID 138595877
4-amino-2-methyltetradecan-5-one
CID 116553430
19-aminooctatriacontane-18,21-dione
CID 163964320

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-diaminoheptan-3-one?
The IUPAC name of (2S)-1,2-diaminoheptan-3-one (CID 157131527) is (2S)-1,2-diaminoheptan-3-one.
What is the SMILES notation for (2S)-1,2-diaminoheptan-3-one?
The canonical SMILES for (2S)-1,2-diaminoheptan-3-one is CCCCC(=O)[C@@H](N)CN.
What is the InChIKey of (2S)-1,2-diaminoheptan-3-one?
The InChIKey is TWRNLJWQJAMASR-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O/c1-2-3-4-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1,2-diaminoheptan-3-one?
(2S)-1,2-diaminoheptan-3-one has a molecular weight of 144.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-diaminoheptan-3-one is sourced from PubChem (CID 157131527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).