trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine

C13H27N3 — CID 66594466

IUPACtrans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine
SMILESN[C@H]1CCCC[C@H]1CNCCN1CCCC1
InChIInChI=1S/C13H27N3/c14-13-6-2-1-5-12(13)11-15-7-10-16-8-3-4-9-16/h12-13,15H,1-11,14H2/t12-,13-/m0/s1
InChIKeyUSZKXTHOSPEZQL-STQMWFEESA-N
MW225.38 g/mol
LogP1.19
Rot. Bonds5

About trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine

trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine (PubChem CID 66594466) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine
PubChem CID66594466
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Nametrans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine
SMILESN[C@H]1CCCC[C@H]1CNCCN1CCCC1
InChIInChI=1S/C13H27N3/c14-13-6-2-1-5-12(13)11-15-7-10-16-8-3-4-9-16/h12-13,15H,1-11,14H2/t12-,13-/m0/s1
InChIKeyUSZKXTHOSPEZQL-STQMWFEESA-N
XLogP1.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
2-(butylaminomethyl)cyclohexan-1-amine
CID 64850484
N-[(2,2-dimethylcyclohexyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 107178393
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-piperidin-1-ylethanamine
CID 79554930
2-(azepan-1-ylmethyl)cycloheptan-1-amine
CID 62616403
2-(pyrrolidin-1-ylmethyl)cyclopentan-1-amine
CID 23009063
N-(cyclohexylmethyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]ethanamine
CID 62557787
N-(cyclopentylmethyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanamine
CID 62561801
N-(cyclopentylmethyl)-2-thiomorpholin-4-ylethanamine
CID 62574718
2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 60673194
1-[2-[(2-methyloxolan-3-yl)methylamino]ethyl]piperidin-4-amine
CID 114106107
(1S)-2-(methylaminomethyl)cyclohexan-1-amine
CID 129138174

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine (CID 66594466) is trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine is N[C@H]1CCCC[C@H]1CNCCN1CCCC1.
What is the InChIKey of trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine?
The InChIKey is USZKXTHOSPEZQL-STQMWFEESA-N. The full InChI is InChI=1S/C13H27N3/c14-13-6-2-1-5-12(13)11-15-7-10-16-8-3-4-9-16/h12-13,15H,1-11,14H2/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine?
trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-pyrrolidin-1-ylethylamino)methyl]cyclohexan-1-amine is sourced from PubChem (CID 66594466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).