N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine

C15H29NO2 — CID 100703854

IUPACN-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine
SMILESCN(CCCCC1CCOCC1)C[C@@H]1CCCO1
InChIInChI=1S/C15H29NO2/c1-16(13-15-6-4-10-18-15)9-3-2-5-14-7-11-17-12-8-14/h14-15H,2-13H2,1H3/t15-/m0/s1
InChIKeyYZKAELJQORIVHH-HNNXBMFYSA-N
MW255.40 g/mol
LogP2.69
Rot. Bonds7

About N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine

N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine (PubChem CID 100703854) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine
PubChem CID100703854
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC NameN-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine
SMILESCN(CCCCC1CCOCC1)C[C@@H]1CCCO1
InChIInChI=1S/C15H29NO2/c1-16(13-15-6-4-10-18-15)9-3-2-5-14-7-11-17-12-8-14/h14-15H,2-13H2,1H3/t15-/m0/s1
InChIKeyYZKAELJQORIVHH-HNNXBMFYSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine?
The IUPAC name of N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine (CID 100703854) is N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine is CN(CCCCC1CCOCC1)C[C@@H]1CCCO1.
What is the InChIKey of N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine?
The InChIKey is YZKAELJQORIVHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-16(13-15-6-4-10-18-15)9-3-2-5-14-7-11-17-12-8-14/h14-15H,2-13H2,1H3/t15-/m0/s1.
What are the key properties of N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine?
N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(oxan-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 100703854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).