2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline

C30H40N4OS — CID 143641506

IUPAC2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline
SMILESCNc1ccc(N2CCN(C3CC3)CC2)c(C)c1.CSCc1ccc(-c2cccc(N)c2O)cc1C
InChIInChI=1S/C15H23N3.C15H17NOS/c1-12-11-13(16-2)3-6-15(12)18-9-7-17(8-10-18)14-4-5-14;1-10-8-11(6-7-12(10)9-18-2)13-4-3-5-14(16)15(13)17/h3,6,11,14,16H,4-5,7-10H2,1-2H3;3-8,17H,9,16H2,1-2H3
InChIKeyWHCZOXOAOGKGBY-UHFFFAOYSA-N
MW504.74 g/mol
LogP6.13
Rot. Bonds6

About 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline

2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline (PubChem CID 143641506) has the molecular formula C30H40N4OS and a molecular weight of 504.74 g/mol. Its IUPAC name is 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline.

Molecular Properties

Compound Name2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline
PubChem CID143641506
Molecular FormulaC30H40N4OS
Molecular Weight504.74 g/mol
Exact Mass504.29
IUPAC Name2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline
SMILESCNc1ccc(N2CCN(C3CC3)CC2)c(C)c1.CSCc1ccc(-c2cccc(N)c2O)cc1C
InChIInChI=1S/C15H23N3.C15H17NOS/c1-12-11-13(16-2)3-6-15(12)18-9-7-17(8-10-18)14-4-5-14;1-10-8-11(6-7-12(10)9-18-2)13-4-3-5-14(16)15(13)17/h3,6,11,14,16H,4-5,7-10H2,1-2H3;3-8,17H,9,16H2,1-2H3
InChIKeyWHCZOXOAOGKGBY-UHFFFAOYSA-N
XLogP6.13
TPSA64.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline?
The IUPAC name of 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline (CID 143641506) is 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline.
What is the SMILES notation for 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline?
The canonical SMILES for 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline is CNc1ccc(N2CCN(C3CC3)CC2)c(C)c1.CSCc1ccc(-c2cccc(N)c2O)cc1C.
What is the InChIKey of 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline?
The InChIKey is WHCZOXOAOGKGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3.C15H17NOS/c1-12-11-13(16-2)3-6-15(12)18-9-7-17(8-10-18)14-4-5-14;1-10-8-11(6-7-12(10)9-18-2)13-4-3-5-14(16)15(13)17/h3,6,11,14,16H,4-5,7-10H2,1-2H3;3-8,17H,9,16H2,1-2H3.
What are the key properties of 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline?
2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline has a molecular weight of 504.74 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline is sourced from PubChem (CID 143641506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).