2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite

C14H22NO4S- — CID 174482066

IUPAC2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite
SMILESCCCCCc1ccc(OCCOS(=O)[O-])c(CN)c1
InChIInChI=1S/C14H23NO4S/c1-2-3-4-5-12-6-7-14(13(10-12)11-15)18-8-9-19-20(16)17/h6-7,10H,2-5,8-9,11,15H2,1H3,(H,16,17)/p-1
InChIKeyIZGJQMBNXXHPFI-UHFFFAOYSA-M
MW300.40 g/mol
LogP2.07
Rot. Bonds10

About 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite

2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite (PubChem CID 174482066) has the molecular formula C14H22NO4S- and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite
PubChem CID174482066
Molecular FormulaC14H22NO4S-
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite
SMILESCCCCCc1ccc(OCCOS(=O)[O-])c(CN)c1
InChIInChI=1S/C14H23NO4S/c1-2-3-4-5-12-6-7-14(13(10-12)11-15)18-8-9-19-20(16)17/h6-7,10H,2-5,8-9,11,15H2,1H3,(H,16,17)/p-1
InChIKeyIZGJQMBNXXHPFI-UHFFFAOYSA-M
XLogP2.07
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
CID 58616728
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
1-[2-[2-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-3-[[2-[2-[(dimethylamino)methoxy]ethoxy]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-5-tricosylphenyl]methyl]-4-tricosylphenoxy]ethoxy]-N,N-dimethylmethanamine
CID 140758867
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite?
The IUPAC name of 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite (CID 174482066) is 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite.
What is the SMILES notation for 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite?
The canonical SMILES for 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite is CCCCCc1ccc(OCCOS(=O)[O-])c(CN)c1.
What is the InChIKey of 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite?
The InChIKey is IZGJQMBNXXHPFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23NO4S/c1-2-3-4-5-12-6-7-14(13(10-12)11-15)18-8-9-19-20(16)17/h6-7,10H,2-5,8-9,11,15H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite?
2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite has a molecular weight of 300.40 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-pentylphenoxy]ethyl sulfite is sourced from PubChem (CID 174482066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).