N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H24N2O3S — CID 43648588

IUPACN-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCOc1cccc(CN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O3S/c1-17(14-6-9-21(18,19)12-14)7-3-8-20-15-5-2-4-13(10-15)11-16/h2,4-5,10,14H,3,6-9,11-12,16H2,1H3
InChIKeySRLAGAFMZFRSLQ-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.03
Rot. Bonds7

About N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648588) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648588
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCOc1cccc(CN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O3S/c1-17(14-6-9-21(18,19)12-14)7-3-8-20-15-5-2-4-13(10-15)11-16/h2,4-5,10,14H,3,6-9,11-12,16H2,1H3
InChIKeySRLAGAFMZFRSLQ-UHFFFAOYSA-N
XLogP1.03
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 124628940
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
CID 129421409
2-[3-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-methylethanamine
CID 54898422
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
N-[2-[3-(aminomethyl)phenoxy]ethyl]-N-propylcyclopropanamine
CID 43270084
3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 43649035
2-[3-(aminomethyl)phenoxy]-N-ethyl-N-methylethanamine
CID 43263089
2-[3-(aminomethyl)phenoxy]-N-(cyclopentylmethyl)-N-methylethanamine
CID 63631386
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60507014
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648588) is N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCCOc1cccc(CN)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is SRLAGAFMZFRSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-17(14-6-9-21(18,19)12-14)7-3-8-20-15-5-2-4-13(10-15)11-16/h2,4-5,10,14H,3,6-9,11-12,16H2,1H3.
What are the key properties of N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 312.44 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).