N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine

C13H27NOS — CID 107448796

IUPACN-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCCC(NCCCS(C)=O)C1
InChIInChI=1S/C13H27NOS/c1-11(2)12-6-4-7-13(10-12)14-8-5-9-16(3)15/h11-14H,4-10H2,1-3H3
InChIKeyZMMSPNQLGGYJHF-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.56
Rot. Bonds6

About N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine

N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine (PubChem CID 107448796) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine
PubChem CID107448796
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCCC(NCCCS(C)=O)C1
InChIInChI=1S/C13H27NOS/c1-11(2)12-6-4-7-13(10-12)14-8-5-9-16(3)15/h11-14H,4-10H2,1-3H3
InChIKeyZMMSPNQLGGYJHF-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-3-propan-2-ylcyclohexan-1-amine
CID 107447748
N-hexyl-3-propan-2-ylcyclohexan-1-amine
CID 107447898
4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
CID 107448290
3,4-dimethyl-N-(3-methylsulfinylpropyl)cyclohexan-1-amine
CID 75508869
5-methyl-N-(3-methylsulfinylpropyl)-2-propan-2-ylcyclohexan-1-amine
CID 113261734
3-cyclopropyl-N-(2-methylsulfinylethyl)cyclohexan-1-amine
CID 115720794
N-(3-methylsulfinylpropyl)oxan-4-amine
CID 115654136
N-(3-methylsulfinylpropyl)spiro[4.5]decan-8-amine
CID 114817921
N-cyclopropyl-3-[(3-propan-2-ylcyclohexyl)amino]propanamide
CID 107448606
3-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexan-1-amine
CID 107448605
N-(3-methylsulfinylpropyl)cyclohex-2-en-1-amine
CID 107908089
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448828

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine?
The IUPAC name of N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine (CID 107448796) is N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine is CC(C)C1CCCC(NCCCS(C)=O)C1.
What is the InChIKey of N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine?
The InChIKey is ZMMSPNQLGGYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)12-6-4-7-13(10-12)14-8-5-9-16(3)15/h11-14H,4-10H2,1-3H3.
What are the key properties of N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine?
N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 107448796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).