N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline

C16H25NO2 — CID 116521401

IUPACN-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H25NO2/c1-4-11-18-14-7-5-13(6-8-14)17-12-15-9-10-16(2,3)19-15/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeySXLMOIXHPQOALQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.84
Rot. Bonds6

About N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline

N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline (PubChem CID 116521401) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline
PubChem CID116521401
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H25NO2/c1-4-11-18-14-7-5-13(6-8-14)17-12-15-9-10-16(2,3)19-15/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeySXLMOIXHPQOALQ-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylaniline
CID 116521095
5-[[2-(chloromethyl)-5-propoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522374
N-[(5,5-dimethyloxolan-2-yl)methyl]-2,5-dimethoxyaniline
CID 116521101
N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 116520720
2,2,5,5-tetramethyl-N-(4-propoxyphenyl)oxolan-3-amine
CID 79927394
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
(1R)-N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 104889511
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-1-ol
CID 104889581
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(4-propoxyphenyl)ethanamine
CID 107386604
N-(2-bromoprop-2-enyl)-4-propoxyaniline
CID 62328156

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline?
The IUPAC name of N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline (CID 116521401) is N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline.
What is the SMILES notation for N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline?
The canonical SMILES for N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline is CCCOc1ccc(NCC2CCC(C)(C)O2)cc1.
What is the InChIKey of N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline?
The InChIKey is SXLMOIXHPQOALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-11-18-14-7-5-13(6-8-14)17-12-15-9-10-16(2,3)19-15/h5-8,15,17H,4,9-12H2,1-3H3.
What are the key properties of N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline?
N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline has a molecular weight of 263.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline is sourced from PubChem (CID 116521401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).