N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine

C18H30N2S — CID 105348373

IUPACN-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(CN2CCSC(C)C2C)cc1
InChIInChI=1S/C18H30N2S/c1-4-10-19-11-9-17-5-7-18(8-6-17)14-20-12-13-21-16(3)15(20)2/h5-8,15-16,19H,4,9-14H2,1-3H3
InChIKeyANJWWVSRMNRDIZ-UHFFFAOYSA-N
MW306.52 g/mol
LogP3.55
Rot. Bonds7

About N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine

N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine (PubChem CID 105348373) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine
PubChem CID105348373
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(CN2CCSC(C)C2C)cc1
InChIInChI=1S/C18H30N2S/c1-4-10-19-11-9-17-5-7-18(8-6-17)14-20-12-13-21-16(3)15(20)2/h5-8,15-16,19H,4,9-14H2,1-3H3
InChIKeyANJWWVSRMNRDIZ-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine
CID 115635244
N-[2-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105347945
2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
CID 105346194
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
N-[2-[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105348207
N-[2-[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105348275
N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105347604
N-ethyl-2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]ethanamine
CID 105346402
2-[4-[(2,5-dimethylpiperidin-1-yl)methyl]phenyl]-N-ethylethanamine
CID 105347896
N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853735
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine (CID 105348373) is N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine is CCCNCCc1ccc(CN2CCSC(C)C2C)cc1.
What is the InChIKey of N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The InChIKey is ANJWWVSRMNRDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-4-10-19-11-9-17-5-7-18(8-6-17)14-20-12-13-21-16(3)15(20)2/h5-8,15-16,19H,4,9-14H2,1-3H3.
What are the key properties of N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine?
N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 306.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 105348373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).