N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine

C15H23ClN2S — CID 81148796

IUPACN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-2-6-17-12-13-4-5-15(14(16)11-13)18-7-3-9-19-10-8-18/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyLDICHJXGFDNPEA-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.78
Rot. Bonds5

About N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 81148796) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
PubChem CID81148796
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-2-6-17-12-13-4-5-15(14(16)11-13)18-7-3-9-19-10-8-18/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyLDICHJXGFDNPEA-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 61419465
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
CID 103356931
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]methyl]propan-1-amine
CID 82753054
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 80629616

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine (CID 81148796) is N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCSCC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is LDICHJXGFDNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-2-6-17-12-13-4-5-15(14(16)11-13)18-7-3-9-19-10-8-18/h4-5,11,17H,2-3,6-10,12H2,1H3.
What are the key properties of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 298.88 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81148796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).