N-benzyl-N-ethylethanamine;methanethiol

C12H21NS — CID 142975470

IUPACN-benzyl-N-ethylethanamine;methanethiol
SMILESCCN(CC)Cc1ccccc1.CS
InChIInChI=1S/C11H17N.CH4S/c1-3-12(4-2)10-11-8-6-5-7-9-11;1-2/h5-9H,3-4,10H2,1-2H3;2H,1H3
InChIKeyCTJMGXAWTZXYJP-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.07
Rot. Bonds4

About N-benzyl-N-ethylethanamine;methanethiol

N-benzyl-N-ethylethanamine;methanethiol (PubChem CID 142975470) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-benzyl-N-ethylethanamine;methanethiol.

Molecular Properties

Compound NameN-benzyl-N-ethylethanamine;methanethiol
PubChem CID142975470
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-benzyl-N-ethylethanamine;methanethiol
SMILESCCN(CC)Cc1ccccc1.CS
InChIInChI=1S/C11H17N.CH4S/c1-3-12(4-2)10-11-8-6-5-7-9-11;1-2/h5-9H,3-4,10H2,1-2H3;2H,1H3
InChIKeyCTJMGXAWTZXYJP-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-ethylethanamine;ethene
CID 174895763
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
N,N-dibenzylpropan-1-amine
CID 10840212
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
N'-benzyl-N'-ethyl-1-phenylethane-1,2-diamine
CID 43126115
1-N-benzyl-1-N-ethyl-2,2,3-trimethylbutane-1,3-diamine
CID 65266664
N-benzyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 783617
N-benzyl-N-methylethanamine;N,N-dimethylethanamine;ethane
CID 159486837

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethylethanamine;methanethiol?
The IUPAC name of N-benzyl-N-ethylethanamine;methanethiol (CID 142975470) is N-benzyl-N-ethylethanamine;methanethiol.
What is the SMILES notation for N-benzyl-N-ethylethanamine;methanethiol?
The canonical SMILES for N-benzyl-N-ethylethanamine;methanethiol is CCN(CC)Cc1ccccc1.CS.
What is the InChIKey of N-benzyl-N-ethylethanamine;methanethiol?
The InChIKey is CTJMGXAWTZXYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.CH4S/c1-3-12(4-2)10-11-8-6-5-7-9-11;1-2/h5-9H,3-4,10H2,1-2H3;2H,1H3.
What are the key properties of N-benzyl-N-ethylethanamine;methanethiol?
N-benzyl-N-ethylethanamine;methanethiol has a molecular weight of 211.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethylethanamine;methanethiol is sourced from PubChem (CID 142975470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).