2-butoxy-5-(1,3-dioxan-2-yl)aniline

C14H21NO3 — CID 82057123

IUPAC2-butoxy-5-(1,3-dioxan-2-yl)aniline
SMILESCCCCOc1ccc(C2OCCCO2)cc1N
InChIInChI=1S/C14H21NO3/c1-2-3-7-16-13-6-5-11(10-12(13)15)14-17-8-4-9-18-14/h5-6,10,14H,2-4,7-9,15H2,1H3
InChIKeyJUCAZXBBBXXVJX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.88
Rot. Bonds5

About 2-butoxy-5-(1,3-dioxan-2-yl)aniline

2-butoxy-5-(1,3-dioxan-2-yl)aniline (PubChem CID 82057123) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-butoxy-5-(1,3-dioxan-2-yl)aniline.

Molecular Properties

Compound Name2-butoxy-5-(1,3-dioxan-2-yl)aniline
PubChem CID82057123
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-butoxy-5-(1,3-dioxan-2-yl)aniline
SMILESCCCCOc1ccc(C2OCCCO2)cc1N
InChIInChI=1S/C14H21NO3/c1-2-3-7-16-13-6-5-11(10-12(13)15)14-17-8-4-9-18-14/h5-6,10,14H,2-4,7-9,15H2,1H3
InChIKeyJUCAZXBBBXXVJX-UHFFFAOYSA-N
XLogP2.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline
CID 82057117
3-amino-4-butoxybenzamide
CID 43448596
2-butoxy-5-phenylaniline
CID 54853554
5-methoxy-2-nonoxyaniline
CID 43128995
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
5-chloro-2-decoxyaniline
CID 55187694
5-bromo-2-hexoxyaniline
CID 28994958
3-amino-4-butoxy-N-(2-methylcyclohexyl)benzamide
CID 82070335
4-propoxybenzene-1,3-diamine
CID 69462115
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-(1,3-dioxan-2-yl)aniline?
The IUPAC name of 2-butoxy-5-(1,3-dioxan-2-yl)aniline (CID 82057123) is 2-butoxy-5-(1,3-dioxan-2-yl)aniline.
What is the SMILES notation for 2-butoxy-5-(1,3-dioxan-2-yl)aniline?
The canonical SMILES for 2-butoxy-5-(1,3-dioxan-2-yl)aniline is CCCCOc1ccc(C2OCCCO2)cc1N.
What is the InChIKey of 2-butoxy-5-(1,3-dioxan-2-yl)aniline?
The InChIKey is JUCAZXBBBXXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-7-16-13-6-5-11(10-12(13)15)14-17-8-4-9-18-14/h5-6,10,14H,2-4,7-9,15H2,1H3.
What are the key properties of 2-butoxy-5-(1,3-dioxan-2-yl)aniline?
2-butoxy-5-(1,3-dioxan-2-yl)aniline has a molecular weight of 251.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-(1,3-dioxan-2-yl)aniline is sourced from PubChem (CID 82057123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).