N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine

C13H28N2S — CID 28622139

IUPACN,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine
SMILESCSCCCNCC1(N(C)C)CCCCC1
InChIInChI=1S/C13H28N2S/c1-15(2)13(8-5-4-6-9-13)12-14-10-7-11-16-3/h14H,4-12H2,1-3H3
InChIKeyBXKXNFDLGIHMPA-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.59
Rot. Bonds7

About N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine

N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine (PubChem CID 28622139) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine
PubChem CID28622139
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine
SMILESCSCCCNCC1(N(C)C)CCCCC1
InChIInChI=1S/C13H28N2S/c1-15(2)13(8-5-4-6-9-13)12-14-10-7-11-16-3/h14H,4-12H2,1-3H3
InChIKeyBXKXNFDLGIHMPA-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(dimethylamino)cyclobutyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 105416972
[1-[(3-methylsulfanylpropylamino)methyl]cyclohexyl]methanol
CID 81418639
methyl 4-[[1-(dimethylamino)cyclopentyl]methylamino]butanoate
CID 83121631
5-[[1-(dimethylamino)cyclopentyl]methylamino]pentanoic acid
CID 103262326
N,N-dimethyl-1-[(3-phenoxypropylamino)methyl]cyclopentan-1-amine
CID 78915355
5-[[1-(dimethylamino)cyclopentyl]methylamino]-2,2-dimethylpentanenitrile
CID 83121516
methyl 4-[[1-(dimethylamino)cyclobutyl]methylamino]butanoate
CID 105416398
1-[[2-(2-methoxyethoxy)ethylamino]methyl]-N,N-dimethylcyclohexan-1-amine
CID 112752546
4-[[1-(dimethylamino)cyclobutyl]methylamino]-N,N-dimethylbutanamide
CID 105416919
N,N-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]ethylamino]methyl]cyclobutan-1-amine
CID 105416787
3-[[1-(dimethylamino)cyclobutyl]methylamino]propanoic acid
CID 105416372
N,N-dimethyl-1-(methylsulfanylmethyl)cyclobutan-1-amine
CID 90131320

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine?
The IUPAC name of N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine (CID 28622139) is N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine.
What is the SMILES notation for N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine?
The canonical SMILES for N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine is CSCCCNCC1(N(C)C)CCCCC1.
What is the InChIKey of N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine?
The InChIKey is BXKXNFDLGIHMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-15(2)13(8-5-4-6-9-13)12-14-10-7-11-16-3/h14H,4-12H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine?
N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3-methylsulfanylpropylamino)methyl]cyclohexan-1-amine is sourced from PubChem (CID 28622139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).