1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine

C14H22ClNS — CID 55015354

IUPAC1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
SMILESCCCCSC(c1ccc(Cl)cc1)C(N)CC
InChIInChI=1S/C14H22ClNS/c1-3-5-10-17-14(13(16)4-2)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10,16H2,1-2H3
InChIKeyIOJHXKXVUWMREQ-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.65
Rot. Bonds7

About 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine

1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine (PubChem CID 55015354) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
PubChem CID55015354
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
SMILESCCCCSC(c1ccc(Cl)cc1)C(N)CC
InChIInChI=1S/C14H22ClNS/c1-3-5-10-17-14(13(16)4-2)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10,16H2,1-2H3
InChIKeyIOJHXKXVUWMREQ-UHFFFAOYSA-N
XLogP4.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.65
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-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537086
1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019445
1-chloro-2-(4-chlorophenyl)hexan-1-amine
CID 70590029
1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
CID 107748451
1-(4-chlorophenyl)-1-pyrazin-2-ylsulfanylbutan-2-amine
CID 63380794
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
CID 107748828
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
2-(4-chlorophenyl)dodecan-1-amine
CID 79441361
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
1-butylsulfanylpropan-1-amine
CID 22096872

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine?
The IUPAC name of 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine (CID 55015354) is 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine.
What is the SMILES notation for 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine?
The canonical SMILES for 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine is CCCCSC(c1ccc(Cl)cc1)C(N)CC.
What is the InChIKey of 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine?
The InChIKey is IOJHXKXVUWMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-3-5-10-17-14(13(16)4-2)11-6-8-12(15)9-7-11/h6-9,13-14H,3-5,10,16H2,1-2H3.
What are the key properties of 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine?
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine has a molecular weight of 271.86 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine is sourced from PubChem (CID 55015354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).