N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine

C15H23NOS — CID 106931170

IUPACN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCOCC2CC2)c1
InChIInChI=1S/C15H23NOS/c1-2-8-16-10-14-4-3-5-15(9-14)18-12-17-11-13-6-7-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3
InChIKeyPEOOWRZSJDZOKN-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.66
Rot. Bonds9

About N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 106931170) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID106931170
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCOCC2CC2)c1
InChIInChI=1S/C15H23NOS/c1-2-8-16-10-14-4-3-5-15(9-14)18-12-17-11-13-6-7-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3
InChIKeyPEOOWRZSJDZOKN-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methanol
CID 106931186
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347473
3-(cyclopropylmethoxymethylsulfanyl)phenol
CID 106930422
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine (CID 106931170) is N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCOCC2CC2)c1.
What is the InChIKey of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is PEOOWRZSJDZOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-2-8-16-10-14-4-3-5-15(9-14)18-12-17-11-13-6-7-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3.
What are the key properties of N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 265.42 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).