4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine

C16H33NOS — CID 115750469

IUPAC4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine
SMILESCC(CCS(C)=O)NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NOS/c1-13(11-12-19(5)18)17-15-8-6-7-14(9-10-15)16(2,3)4/h13-15,17H,6-12H2,1-5H3
InChIKeyBRLGVDCTSSZGOQ-UHFFFAOYSA-N
MW287.51 g/mol
LogP3.73
Rot. Bonds5

About 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine

4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine (PubChem CID 115750469) has the molecular formula C16H33NOS and a molecular weight of 287.51 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine
PubChem CID115750469
Molecular FormulaC16H33NOS
Molecular Weight287.51 g/mol
Exact Mass287.23
IUPAC Name4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine
SMILESCC(CCS(C)=O)NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NOS/c1-13(11-12-19(5)18)17-15-8-6-7-14(9-10-15)16(2,3)4/h13-15,17H,6-12H2,1-5H3
InChIKeyBRLGVDCTSSZGOQ-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-propan-2-ylcycloheptan-1-amine
CID 65090392
tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate
CID 104866904
N-(1-methylsulfinylpropan-2-yl)cyclobutanamine
CID 104530811
1-ethyl-N-(4-methylsulfinylbutan-2-yl)piperidin-4-amine
CID 115901446
(6S)-6-[(4-tert-butylcyclohexyl)amino]-2-methylheptan-2-ol
CID 783876
4-tert-butyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 43371977
4-tert-butyl-N-(1-cyclopropylpropan-2-yl)cyclohexan-1-amine
CID 63988054
4-tert-butyl-N-(1-pyrrolidin-1-ylpropan-2-yl)cyclohexan-1-amine
CID 61223216
N-(1-methylsulfinylpropan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 113460023
4-tert-butyl-N-(1-methoxy-3-methylbutan-2-yl)cycloheptan-1-amine
CID 65089987
4-tert-butyl-N-cyclopentylcycloheptan-1-amine
CID 65090444
4-tert-butyl-N-(2-methylsulfinylpropyl)cyclohexan-1-amine
CID 115763856

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine (CID 115750469) is 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine is CC(CCS(C)=O)NC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine?
The InChIKey is BRLGVDCTSSZGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NOS/c1-13(11-12-19(5)18)17-15-8-6-7-14(9-10-15)16(2,3)4/h13-15,17H,6-12H2,1-5H3.
What are the key properties of 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine?
4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine has a molecular weight of 287.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-methylsulfinylbutan-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 115750469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).