(3S)-7-(methylamino)-3-propylheptan-2-one

C11H23NO — CID 159849059

IUPAC(3S)-7-(methylamino)-3-propylheptan-2-one
SMILESCCC[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/C11H23NO/c1-4-7-11(10(2)13)8-5-6-9-12-3/h11-12H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyCCDKUOIFUMOANV-NSHDSACASA-N
MW185.31 g/mol
LogP2.38
Rot. Bonds8

About (3S)-7-(methylamino)-3-propylheptan-2-one

(3S)-7-(methylamino)-3-propylheptan-2-one (PubChem CID 159849059) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (3S)-7-(methylamino)-3-propylheptan-2-one.

Molecular Properties

Compound Name(3S)-7-(methylamino)-3-propylheptan-2-one
PubChem CID159849059
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(3S)-7-(methylamino)-3-propylheptan-2-one
SMILESCCC[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/C11H23NO/c1-4-7-11(10(2)13)8-5-6-9-12-3/h11-12H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyCCDKUOIFUMOANV-NSHDSACASA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(hydroxymethyl)-6-(methylamino)hexan-2-one
CID 59862123
bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
CID 163708383
3-pentylnonan-2-one
CID 21290467
methyl 6-acetylnonanoate
CID 101282206
3-butylundecan-2-one
CID 10922232
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
N-[5-(ethylamino)-6-oxoheptyl]-2-methyl-6-(methylamino)hexanamide
CID 90364828
N-octadecyl-2-octylicosanamide
CID 154636535
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(methylamino)-3-propylheptan-2-one?
The IUPAC name of (3S)-7-(methylamino)-3-propylheptan-2-one (CID 159849059) is (3S)-7-(methylamino)-3-propylheptan-2-one.
What is the SMILES notation for (3S)-7-(methylamino)-3-propylheptan-2-one?
The canonical SMILES for (3S)-7-(methylamino)-3-propylheptan-2-one is CCC[C@@H](CCCCNC)C(C)=O.
What is the InChIKey of (3S)-7-(methylamino)-3-propylheptan-2-one?
The InChIKey is CCDKUOIFUMOANV-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NO/c1-4-7-11(10(2)13)8-5-6-9-12-3/h11-12H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-7-(methylamino)-3-propylheptan-2-one?
(3S)-7-(methylamino)-3-propylheptan-2-one has a molecular weight of 185.31 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(methylamino)-3-propylheptan-2-one is sourced from PubChem (CID 159849059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).