N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline

C14H23NOS — CID 103087329

IUPACN-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
SMILESCSCCCCNc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)16-14-8-6-13(7-9-14)15-10-4-5-11-17-3/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyLYJZBPQAVPFOCU-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.03
Rot. Bonds8

About N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline

N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline (PubChem CID 103087329) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
PubChem CID103087329
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
SMILESCSCCCCNc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)16-14-8-6-13(7-9-14)15-10-4-5-11-17-3/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyLYJZBPQAVPFOCU-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103087220
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
N-[2-(3-methoxypropoxy)ethyl]-4-propan-2-yloxyaniline
CID 103178499
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
2-methoxy-N-[4-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087575
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
N-(4-propan-2-yloxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809461

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline (CID 103087329) is N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline is CSCCCCNc1ccc(OC(C)C)cc1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline?
The InChIKey is LYJZBPQAVPFOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)16-14-8-6-13(7-9-14)15-10-4-5-11-17-3/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline?
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline has a molecular weight of 253.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 103087329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).