trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine

C16H27N3 — CID 129366227

IUPACtrans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine
SMILESC[C@@H]1CCC[C@](CNCc2ccncc2)(N(C)C)C1
InChIInChI=1S/C16H27N3/c1-14-5-4-8-16(11-14,19(2)3)13-18-12-15-6-9-17-10-7-15/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyRZICBPDAFBPELA-ZBFHGGJFSA-N
MW261.41 g/mol
LogP2.68
Rot. Bonds5

About trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine

trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine (PubChem CID 129366227) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine
PubChem CID129366227
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Nametrans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine
SMILESC[C@@H]1CCC[C@](CNCc2ccncc2)(N(C)C)C1
InChIInChI=1S/C16H27N3/c1-14-5-4-8-16(11-14,19(2)3)13-18-12-15-6-9-17-10-7-15/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyRZICBPDAFBPELA-ZBFHGGJFSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine (CID 129366227) is trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine is C[C@@H]1CCC[C@](CNCc2ccncc2)(N(C)C)C1.
What is the InChIKey of trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine?
The InChIKey is RZICBPDAFBPELA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H27N3/c1-14-5-4-8-16(11-14,19(2)3)13-18-12-15-6-9-17-10-7-15/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine?
trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N,N,3-trimethyl-1-[(pyridin-4-ylmethylamino)methyl]cyclohexan-1-amine is sourced from PubChem (CID 129366227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).