N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine

C14H20ClNS — CID 63809780

IUPACN-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
SMILESCCCCSc1cccc(Cl)c1CNC1CC1
InChIInChI=1S/C14H20ClNS/c1-2-3-9-17-14-6-4-5-13(15)12(14)10-16-11-7-8-11/h4-6,11,16H,2-3,7-10H2,1H3
InChIKeyJXCBSPXHZBINJC-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.48
Rot. Bonds7

About N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine

N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine (PubChem CID 63809780) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
PubChem CID63809780
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC NameN-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
SMILESCCCCSc1cccc(Cl)c1CNC1CC1
InChIInChI=1S/C14H20ClNS/c1-2-3-9-17-14-6-4-5-13(15)12(14)10-16-11-7-8-11/h4-6,11,16H,2-3,7-10H2,1H3
InChIKeyJXCBSPXHZBINJC-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butylsulfanyl-6-chlorophenyl)-N-methylmethanamine
CID 63809779
N-[(2-tert-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63805892
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
N-[3-(2-chlorophenyl)sulfanylpropyl]cyclopropanamine
CID 61385919
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805453
2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylethanol
CID 63808921
3-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-propylaniline
CID 43281893
3-chloro-N-cyclopropyl-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 43281657
N-[[2-chloro-6-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805748
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63807191
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915

Frequently Asked Questions

What is the IUPAC name of N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine (CID 63809780) is N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine is CCCCSc1cccc(Cl)c1CNC1CC1.
What is the InChIKey of N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine?
The InChIKey is JXCBSPXHZBINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-2-3-9-17-14-6-4-5-13(15)12(14)10-16-11-7-8-11/h4-6,11,16H,2-3,7-10H2,1H3.
What are the key properties of N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine?
N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine has a molecular weight of 269.84 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 63809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).