N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine

C16H27NS — CID 79223913

IUPACN,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
SMILESCNC(CCCCSc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27NS/c1-16(2,3)15(17-4)12-8-9-13-18-14-10-6-5-7-11-14/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3
InChIKeyUIEFLWWLADIVAC-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.58
Rot. Bonds7

About N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine

N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine (PubChem CID 79223913) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine.

Molecular Properties

Compound NameN,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
PubChem CID79223913
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
SMILESCNC(CCCCSc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H27NS/c1-16(2,3)15(17-4)12-8-9-13-18-14-10-6-5-7-11-14/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3
InChIKeyUIEFLWWLADIVAC-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.58
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

2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
N-methyl-6-naphthalen-2-ylsulfanylhexan-2-amine
CID 64648285
5-phenylsulfanylpentan-1-amine
CID 15227684
N-(3-phenylsulfanylpropoxy)methanamine
CID 143014343
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
nickel;octylsulfanylbenzene
CID 157277722
3,3-dimethyl-2-(2-phenylsulfanylethyl)-N-propan-2-ylbutan-1-amine
CID 83139032
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
N-methyl-1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanamine
CID 106797623
1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine
CID 64648262
4-bromohexylsulfanylbenzene
CID 79228576

Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine?
The IUPAC name of N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine (CID 79223913) is N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine.
What is the SMILES notation for N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine?
The canonical SMILES for N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine is CNC(CCCCSc1ccccc1)C(C)(C)C.
What is the InChIKey of N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine?
The InChIKey is UIEFLWWLADIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-16(2,3)15(17-4)12-8-9-13-18-14-10-6-5-7-11-14/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3.
What are the key properties of N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine?
N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine has a molecular weight of 265.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine is sourced from PubChem (CID 79223913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).