CID 20978129

C10H18N3O2S- — CID 20978129

IUPAC—
SMILESCN(C)CCNc1ccccc1.NS(=O)[O-]
InChIInChI=1S/C10H16N2.H3NO2S/c1-12(2)9-8-11-10-6-4-3-5-7-10;1-4(2)3/h3-7,11H,8-9H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyPTALSVYJXYHQNS-UHFFFAOYSA-M
MW244.34 g/mol
LogP0.40
Rot. Bonds4

About CID 20978129

CID 20978129 (PubChem CID 20978129) has the molecular formula C10H18N3O2S- and a molecular weight of 244.34 g/mol.

Molecular Properties

Compound NameCID 20978129
PubChem CID20978129
Molecular FormulaC10H18N3O2S-
Molecular Weight244.34 g/mol
Exact Mass244.11
IUPAC Name—
SMILESCN(C)CCNc1ccccc1.NS(=O)[O-]
InChIInChI=1S/C10H16N2.H3NO2S/c1-12(2)9-8-11-10-6-4-3-5-7-10;1-4(2)3/h3-7,11H,8-9H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyPTALSVYJXYHQNS-UHFFFAOYSA-M
XLogP0.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-(3-nitrosophenyl)ethane-1,2-diamine
CID 89305977
ethane;N'-methyl-N,N'-diphenylethane-1,2-diamine
CID 142921032
N-[4-(aminomethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 22693559
N',N'-bis(2-methylpropyl)-N-phenylethane-1,2-diamine
CID 61378856
N',N'-dimethyl-N-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 82096405
N',N'-dimethyl-N-naphthalen-2-ylethane-1,2-diamine
CID 43401306
N'-methyl-N-phenyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60892732
2-N-(2-anilinoethyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189572
ethane;N'-phenylethane-1,2-diamine
CID 91048519
4-[2-(dimethylamino)ethylamino]-N-propylbenzenesulfonamide
CID 43454080
N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)-N-phenylpropane-1,3-diamine
CID 62570612
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741

Frequently Asked Questions

What is the IUPAC name of CID 20978129?
The IUPAC name of CID 20978129 (CID 20978129) is not available.
What is the SMILES notation for CID 20978129?
The canonical SMILES for CID 20978129 is CN(C)CCNc1ccccc1.NS(=O)[O-].
What is the InChIKey of CID 20978129?
The InChIKey is PTALSVYJXYHQNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2.H3NO2S/c1-12(2)9-8-11-10-6-4-3-5-7-10;1-4(2)3/h3-7,11H,8-9H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 20978129?
CID 20978129 has a molecular weight of 244.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20978129 is sourced from PubChem (CID 20978129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).