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

C15H24N2S — CID 61419465

IUPACN-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCSCC2)cc1
InChIInChI=1S/C15H24N2S/c1-2-8-16-13-14-4-6-15(7-5-14)17-9-3-11-18-12-10-17/h4-7,16H,2-3,8-13H2,1H3
InChIKeyAUBSAPBIHGFXNB-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.13
Rot. Bonds5

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

N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 61419465) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
PubChem CID61419465
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC NameN-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCSCC2)cc1
InChIInChI=1S/C15H24N2S/c1-2-8-16-13-14-4-6-15(7-5-14)17-9-3-11-18-12-10-17/h4-7,16H,2-3,8-13H2,1H3
InChIKeyAUBSAPBIHGFXNB-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.13
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': 'anil_di_alk_E(186)', '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]propan-1-amine
CID 81148796
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62287310
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 80629616
N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 113388026
N-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777789
N-[[4-methyl-2-(1,4-thiazepan-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62767244
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine (CID 61419465) is N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCSCC2)cc1.
What is the InChIKey of N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is AUBSAPBIHGFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-2-8-16-13-14-4-6-15(7-5-14)17-9-3-11-18-12-10-17/h4-7,16H,2-3,8-13H2,1H3.
What are the key properties of N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine?
N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 264.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 61419465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).