trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine

C14H22N2 — CID 139240583

IUPACtrans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine
SMILESCC1(C)[C@@H](Nc2ccccc2)CC[C@@]1(C)N
InChIInChI=1S/C14H22N2/c1-13(2)12(9-10-14(13,3)15)16-11-7-5-4-6-8-11/h4-8,12,16H,9-10,15H2,1-3H3/t12-,14+/m0/s1
InChIKeyIMNKNBWWOTVEOY-GXTWGEPZSA-N
MW218.34 g/mol
LogP3.00
Rot. Bonds2

About trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine

trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine (PubChem CID 139240583) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine
PubChem CID139240583
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nametrans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine
SMILESCC1(C)[C@@H](Nc2ccccc2)CC[C@@]1(C)N
InChIInChI=1S/C14H22N2/c1-13(2)12(9-10-14(13,3)15)16-11-7-5-4-6-8-11/h4-8,12,16H,9-10,15H2,1-3H3/t12-,14+/m0/s1
InChIKeyIMNKNBWWOTVEOY-GXTWGEPZSA-N
XLogP3.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine?
The IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine (CID 139240583) is trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine?
The canonical SMILES for trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine is CC1(C)[C@@H](Nc2ccccc2)CC[C@@]1(C)N.
What is the InChIKey of trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine?
The InChIKey is IMNKNBWWOTVEOY-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22N2/c1-13(2)12(9-10-14(13,3)15)16-11-7-5-4-6-8-11/h4-8,12,16H,9-10,15H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine?
trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine has a molecular weight of 218.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1,2,2-trimethyl-3-N-phenylcyclopentane-1,3-diamine is sourced from PubChem (CID 139240583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).