N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine

C16H25NO — CID 114104984

IUPACN-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CCOC1C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-13(15-6-4-3-5-7-15)8-10-17-12-16-9-11-18-14(16)2/h3-7,13-14,16-17H,8-12H2,1-2H3
InChIKeyHQVYBMAXUDTAGN-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.19
Rot. Bonds6

About N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine

N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine (PubChem CID 114104984) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine
PubChem CID114104984
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCC1CCOC1C)c1ccccc1
InChIInChI=1S/C16H25NO/c1-13(15-6-4-3-5-7-15)8-10-17-12-16-9-11-18-14(16)2/h3-7,13-14,16-17H,8-12H2,1-2H3
InChIKeyHQVYBMAXUDTAGN-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.19
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

N-(oxan-4-ylmethyl)-3-phenylbutan-1-amine
CID 62986615
N-[(2-methyloxolan-3-yl)methyl]-3-phenylpropan-1-amine
CID 114104999
N-[[2-(2-phenylpropyl)oxolan-3-yl]methyl]propan-1-amine
CID 79368723
3-phenyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butan-1-amine
CID 79352188
(2R)-1-N-[(2-methyloxolan-3-yl)methyl]-3-phenylpropane-1,2-diamine
CID 112737230
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-phenylbutan-1-amine
CID 79218781
N-(2-cyclopropylpropyl)-3-phenylbutan-1-amine
CID 113474995
N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
CID 107094689
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylpropan-1-amine
CID 40654008
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 63896874
2-(7-phenyloctyl)oxetane
CID 173415617

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine (CID 114104984) is N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine is CC(CCNCC1CCOC1C)c1ccccc1.
What is the InChIKey of N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine?
The InChIKey is HQVYBMAXUDTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(15-6-4-3-5-7-15)8-10-17-12-16-9-11-18-14(16)2/h3-7,13-14,16-17H,8-12H2,1-2H3.
What are the key properties of N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine?
N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyloxolan-3-yl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 114104984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).