N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine

C13H20N2O2S — CID 54914556

IUPACN-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(c1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)12-5-3-11(9-14)4-6-12/h3-6,13H,2,7-10,14H2,1H3
InChIKeySQISBHHFWUPFKU-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.16
Rot. Bonds4

About N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine

N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine (PubChem CID 54914556) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
PubChem CID54914556
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
SMILESCCN(c1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)12-5-3-11(9-14)4-6-12/h3-6,13H,2,7-10,14H2,1H3
InChIKeySQISBHHFWUPFKU-UHFFFAOYSA-N
XLogP1.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide
CID 112984316
tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
CID 112984308
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109194030
1-cyclopropyl-3-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]urea
CID 113029223
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]-2-fluorobenzamide
CID 112984282
2-chloro-N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]benzamide
CID 113029205

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine (CID 54914556) is N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine is CCN(c1ccc(CN)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine?
The InChIKey is SQISBHHFWUPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-15(13-7-8-18(16,17)10-13)12-5-3-11(9-14)4-6-12/h3-6,13H,2,7-10,14H2,1H3.
What are the key properties of N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine?
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine has a molecular weight of 268.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 54914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).