N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine

C16H26ClNS — CID 107750604

IUPACN-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCCCSc1ccc(C(C)NCCC)c(Cl)c1
InChIInChI=1S/C16H26ClNS/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,4-7,10-11H2,1-3H3
InChIKeyOMVMGNPNFCEWBT-UHFFFAOYSA-N
MW299.91 g/mol
LogP5.68
Rot. Bonds9

About N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 107750604) has the molecular formula C16H26ClNS and a molecular weight of 299.91 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID107750604
Molecular FormulaC16H26ClNS
Molecular Weight299.91 g/mol
Exact Mass299.15
IUPAC NameN-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCCCSc1ccc(C(C)NCCC)c(Cl)c1
InChIInChI=1S/C16H26ClNS/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,4-7,10-11H2,1-3H3
InChIKeyOMVMGNPNFCEWBT-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.91
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine 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

1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]-N-ethylethanamine
CID 107750950
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
2-chloro-4-pentylsulfanylaniline
CID 79149939
N-[1-[2-chloro-4-(3,5-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82771991
N-[1-[3-chloro-4-(3-methoxypropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63856660
4-butylsulfanyl-2-chlorophenol
CID 102249148
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine
CID 102834411
N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine (CID 107750604) is N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine is CCCCCSc1ccc(C(C)NCCC)c(Cl)c1.
What is the InChIKey of N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is OMVMGNPNFCEWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNS/c1-4-6-7-11-19-14-8-9-15(16(17)12-14)13(3)18-10-5-2/h8-9,12-13,18H,4-7,10-11H2,1-3H3.
What are the key properties of N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 299.91 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107750604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).