trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine

C9H20N2 — CID 139514025

IUPACtrans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine
SMILESCN[C@H]1CCC[C@H](N(C)C)C1
InChIInChI=1S/C9H20N2/c1-10-8-5-4-6-9(7-8)11(2)3/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyBFJJYUFSXJRZAK-IUCAKERBSA-N
MW156.27 g/mol
LogP1.08
Rot. Bonds2

About trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine

trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine (PubChem CID 139514025) has the molecular formula C9H20N2 and a molecular weight of 156.27 g/mol. Its IUPAC name is trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine
PubChem CID139514025
Molecular FormulaC9H20N2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC Nametrans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine
SMILESCN[C@H]1CCC[C@H](N(C)C)C1
InChIInChI=1S/C9H20N2/c1-10-8-5-4-6-9(7-8)11(2)3/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyBFJJYUFSXJRZAK-IUCAKERBSA-N
XLogP1.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine (CID 139514025) is trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine is CN[C@H]1CCC[C@H](N(C)C)C1.
What is the InChIKey of trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine?
The InChIKey is BFJJYUFSXJRZAK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H20N2/c1-10-8-5-4-6-9(7-8)11(2)3/h8-10H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine?
trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine has a molecular weight of 156.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N,1-N,3-N-trimethylcyclohexane-1,3-diamine is sourced from PubChem (CID 139514025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).