N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine

C13H21N3O — CID 124616644

IUPACN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine
SMILESCn1ccnc1[C@@H](NC1CCOCC1)C1CC1
InChIInChI=1S/C13H21N3O/c1-16-7-6-14-13(16)12(10-2-3-10)15-11-4-8-17-9-5-11/h6-7,10-12,15H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyMZSJPQQGOFRIHG-LBPRGKRZSA-N
MW235.33 g/mol
LogP1.64
Rot. Bonds4

About N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine

N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine (PubChem CID 124616644) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine
PubChem CID124616644
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine
SMILESCn1ccnc1[C@@H](NC1CCOCC1)C1CC1
InChIInChI=1S/C13H21N3O/c1-16-7-6-14-13(16)12(10-2-3-10)15-11-4-8-17-9-5-11/h6-7,10-12,15H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyMZSJPQQGOFRIHG-LBPRGKRZSA-N
XLogP1.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine?
The IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine (CID 124616644) is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine?
The canonical SMILES for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine is Cn1ccnc1[C@@H](NC1CCOCC1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine?
The InChIKey is MZSJPQQGOFRIHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-7-6-14-13(16)12(10-2-3-10)15-11-4-8-17-9-5-11/h6-7,10-12,15H,2-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine?
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine has a molecular weight of 235.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]oxan-4-amine is sourced from PubChem (CID 124616644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).