2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol

C17H27NOS — CID 64808398

IUPAC2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
SMILESCc1cccc(CSCCCC(C)(CO)NC2CC2)c1
InChIInChI=1S/C17H27NOS/c1-14-5-3-6-15(11-14)12-20-10-4-9-17(2,13-19)18-16-7-8-16/h3,5-6,11,16,18-19H,4,7-10,12-13H2,1-2H3
InChIKeyBXHPQSVLIINGBC-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.51
Rot. Bonds9

About 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol

2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol (PubChem CID 64808398) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
PubChem CID64808398
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
SMILESCc1cccc(CSCCCC(C)(CO)NC2CC2)c1
InChIInChI=1S/C17H27NOS/c1-14-5-3-6-15(11-14)12-20-10-4-9-17(2,13-19)18-16-7-8-16/h3,5-6,11,16,18-19H,4,7-10,12-13H2,1-2H3
InChIKeyBXHPQSVLIINGBC-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64808531
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
2-(cyclopropylamino)-2-methyl-5-(3-methylphenoxy)pentan-1-ol
CID 64802097
2-(cyclopropylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807361
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)-2-methylbutan-1-ol
CID 64821265
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
CID 64805569
[1-amino-2-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentyl]methanol
CID 79582101
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-(cyclopropylamino)-2-methyl-4-(3-methylphenoxy)pentan-1-ol
CID 64802296

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol (CID 64808398) is 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol is Cc1cccc(CSCCCC(C)(CO)NC2CC2)c1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol?
The InChIKey is BXHPQSVLIINGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-14-5-3-6-15(11-14)12-20-10-4-9-17(2,13-19)18-16-7-8-16/h3,5-6,11,16,18-19H,4,7-10,12-13H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol?
2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol has a molecular weight of 293.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol is sourced from PubChem (CID 64808398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).