(4S)-4-(aminomethyl)hexan-2-one

C7H15NO — CID 126641321

IUPAC(4S)-4-(aminomethyl)hexan-2-one
SMILESCC[C@H](CN)CC(C)=O
InChIInChI=1S/C7H15NO/c1-3-7(5-8)4-6(2)9/h7H,3-5,8H2,1-2H3/t7-/m0/s1
InChIKeyHCWZGPUJVJFBKI-ZETCQYMHSA-N
MW129.20 g/mol
LogP0.95
Rot. Bonds4

About (4S)-4-(aminomethyl)hexan-2-one

(4S)-4-(aminomethyl)hexan-2-one (PubChem CID 126641321) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (4S)-4-(aminomethyl)hexan-2-one.

Molecular Properties

Compound Name(4S)-4-(aminomethyl)hexan-2-one
PubChem CID126641321
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(4S)-4-(aminomethyl)hexan-2-one
SMILESCC[C@H](CN)CC(C)=O
InChIInChI=1S/C7H15NO/c1-3-7(5-8)4-6(2)9/h7H,3-5,8H2,1-2H3/t7-/m0/s1
InChIKeyHCWZGPUJVJFBKI-ZETCQYMHSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(aminomethyl)hexan-2-one?
The IUPAC name of (4S)-4-(aminomethyl)hexan-2-one (CID 126641321) is (4S)-4-(aminomethyl)hexan-2-one.
What is the SMILES notation for (4S)-4-(aminomethyl)hexan-2-one?
The canonical SMILES for (4S)-4-(aminomethyl)hexan-2-one is CC[C@H](CN)CC(C)=O.
What is the InChIKey of (4S)-4-(aminomethyl)hexan-2-one?
The InChIKey is HCWZGPUJVJFBKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-7(5-8)4-6(2)9/h7H,3-5,8H2,1-2H3/t7-/m0/s1.
What are the key properties of (4S)-4-(aminomethyl)hexan-2-one?
(4S)-4-(aminomethyl)hexan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(aminomethyl)hexan-2-one is sourced from PubChem (CID 126641321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).