N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine

C18H22ClNS — CID 103291043

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
SMILESCCCNC(CSCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClNS/c1-2-12-20-18(15-8-4-3-5-9-15)14-21-13-16-10-6-7-11-17(16)19/h3-11,18,20H,2,12-14H2,1H3
InChIKeyIXNWIEYCJDEZTR-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.31
Rot. Bonds8

About N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine

N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine (PubChem CID 103291043) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
PubChem CID103291043
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
SMILESCCCNC(CSCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H22ClNS/c1-2-12-20-18(15-8-4-3-5-9-15)14-21-13-16-10-6-7-11-17(16)19/h3-11,18,20H,2,12-14H2,1H3
InChIKeyIXNWIEYCJDEZTR-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(furan-2-ylmethylsulfanyl)-1-phenylethyl]propan-1-amine
CID 64609476
N-[2-(2-chlorophenyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 43495095
N-[2-(2-chlorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 63528586
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-N-methylethanamine
CID 103290948
N-[1-(4-chlorophenyl)-2-ethylsulfanylethyl]propan-1-amine
CID 65127726
3-[(2-chlorophenyl)methylsulfanyl]-N-propylbutan-2-amine
CID 103291090
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
CID 64614752
N-[2-(2-chlorophenyl)-1-(3,5-dimethylphenyl)ethyl]propan-1-amine
CID 63415367
N-[2-(2-chlorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527893
1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
CID 103288085
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
CID 103289594

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine (CID 103291043) is N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine is CCCNC(CSCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine?
The InChIKey is IXNWIEYCJDEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-2-12-20-18(15-8-4-3-5-9-15)14-21-13-16-10-6-7-11-17(16)19/h3-11,18,20H,2,12-14H2,1H3.
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine?
N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 103291043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).