N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine

C15H24ClNS — CID 81160386

IUPACN-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCSc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-5-6-9-18-14-8-7-12(10-13(14)16)11-17-15(2,3)4/h7-8,10,17H,5-6,9,11H2,1-4H3
InChIKeyHJEZRDNDKQVQPW-UHFFFAOYSA-N
MW285.88 g/mol
LogP5.12
Rot. Bonds6

About N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine

N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine (PubChem CID 81160386) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
PubChem CID81160386
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC NameN-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCSc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-5-6-9-18-14-8-7-12(10-13(14)16)11-17-15(2,3)4/h7-8,10,17H,5-6,9,11H2,1-4H3
InChIKeyHJEZRDNDKQVQPW-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.88
LogP ≤ 55.12
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-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
N-[(3-fluoro-4-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 63806767
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-butylsulfanyl-3-chloroaniline
CID 43305432
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 63806230

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine (CID 81160386) is N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine is CCCCSc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is HJEZRDNDKQVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNS/c1-5-6-9-18-14-8-7-12(10-13(14)16)11-17-15(2,3)4/h7-8,10,17H,5-6,9,11H2,1-4H3.
What are the key properties of N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine?
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 285.88 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).