N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

C17H27NOS — CID 107295288

IUPACN-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCCCOc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C17H27NOS/c1-2-3-4-10-19-17-7-5-15(6-8-17)12-18-13-16-9-11-20-14-16/h5-8,16,18H,2-4,9-14H2,1H3
InChIKeyNPYJXUWBGKRRDV-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.10
Rot. Bonds9

About N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295288) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295288
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCCCOc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C17H27NOS/c1-2-3-4-10-19-17-7-5-15(6-8-17)12-18-13-16-9-11-20-14-16/h5-8,16,18H,2-4,9-14H2,1H3
InChIKeyNPYJXUWBGKRRDV-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295418
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(4-pentoxyphenyl)methyl]methanamine
CID 78871247
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine
CID 62421305
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
N-[(4-butoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126965

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295288) is N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is CCCCCOc1ccc(CNCC2CCSC2)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is NPYJXUWBGKRRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-2-3-4-10-19-17-7-5-15(6-8-17)12-18-13-16-9-11-20-14-16/h5-8,16,18H,2-4,9-14H2,1H3.
What are the key properties of N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 293.48 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).