(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one

C13H26N2O — CID 139632944

IUPAC(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H26N2O/c1-9(2)7-12(15)13(16)11-5-3-10(8-14)4-6-11/h9-12H,3-8,14-15H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyHSRWWBYLOBZPKE-MCIGGMRASA-N
MW226.36 g/mol
LogP1.69
Rot. Bonds5

About (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one

(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one (PubChem CID 139632944) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one
PubChem CID139632944
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)C1CCC(CN)CC1
InChIInChI=1S/C13H26N2O/c1-9(2)7-12(15)13(16)11-5-3-10(8-14)4-6-11/h9-12H,3-8,14-15H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyHSRWWBYLOBZPKE-MCIGGMRASA-N
XLogP1.69
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one (CID 139632944) is (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)C1CCC(CN)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one?
The InChIKey is HSRWWBYLOBZPKE-MCIGGMRASA-N. The full InChI is InChI=1S/C13H26N2O/c1-9(2)7-12(15)13(16)11-5-3-10(8-14)4-6-11/h9-12H,3-8,14-15H2,1-2H3/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one has a molecular weight of 226.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one is sourced from PubChem (CID 139632944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).