(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine

C13H27NOS — CID 99854373

IUPAC(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine
SMILESC[C@@H]1CC[C@@H](NCC[C@@H](C)[S@@](C)=O)[C@@H](C)C1
InChIInChI=1S/C13H27NOS/c1-10-5-6-13(11(2)9-10)14-8-7-12(3)16(4)15/h10-14H,5-9H2,1-4H3/t10-,11+,12-,13-,16-/m1/s1
InChIKeyOJRBYTJFTMKNKF-ZUSNOYAUSA-N
MW245.43 g/mol
LogP2.56
Rot. Bonds5

About (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine

(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine (PubChem CID 99854373) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine
PubChem CID99854373
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine
SMILESC[C@@H]1CC[C@@H](NCC[C@@H](C)[S@@](C)=O)[C@@H](C)C1
InChIInChI=1S/C13H27NOS/c1-10-5-6-13(11(2)9-10)14-8-7-12(3)16(4)15/h10-14H,5-9H2,1-4H3/t10-,11+,12-,13-,16-/m1/s1
InChIKeyOJRBYTJFTMKNKF-ZUSNOYAUSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(3-methylsulfinylbutylamino)cyclobutane-1-carboxylic acid
CID 103264696
N-dodecyl-2,4-dimethylcyclohexan-1-amine
CID 63995317
2-methylsulfanyl-N-(3-methylsulfinylbutyl)cyclohexan-1-amine
CID 115894507
N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 113490412
N-[2-(cyclopropylmethoxy)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 104531141
5-methyl-N-(3-methylsulfinylpropyl)-2-propan-2-ylcyclohexan-1-amine
CID 113261734
2,4-dimethyl-N-(2,3,3-trimethylbutyl)cyclohexan-1-amine
CID 83143221
(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine
CID 129445773
3,3,5,5-tetramethyl-N-(3-methylsulfinylbutyl)cyclohexan-1-amine
CID 103991395
ethyl 3-[(2,4-dimethylcyclohexyl)amino]-2-methylpropanoate
CID 63995099
N-(2,4-dimethylcyclohexyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 64761317
N-(3-cyclohexyloxypropyl)-2,4-dimethylcyclohexan-1-amine
CID 64776416

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine?
The IUPAC name of (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine (CID 99854373) is (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine.
What is the SMILES notation for (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine?
The canonical SMILES for (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine is C[C@@H]1CC[C@@H](NCC[C@@H](C)[S@@](C)=O)[C@@H](C)C1.
What is the InChIKey of (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine?
The InChIKey is OJRBYTJFTMKNKF-ZUSNOYAUSA-N. The full InChI is InChI=1S/C13H27NOS/c1-10-5-6-13(11(2)9-10)14-8-7-12(3)16(4)15/h10-14H,5-9H2,1-4H3/t10-,11+,12-,13-,16-/m1/s1.
What are the key properties of (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine?
(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine is sourced from PubChem (CID 99854373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).