trans-(1R,2S)-1-methylcyclobutane-1,2-diamine

C5H12N2 — CID 12699189

IUPACtrans-(1R,2S)-1-methylcyclobutane-1,2-diamine
SMILESC[C@@]1(N)CC[C@@H]1N
InChIInChI=1S/C5H12N2/c1-5(7)3-2-4(5)6/h4H,2-3,6-7H2,1H3/t4-,5+/m0/s1
InChIKeyLALUZPHSSLKIMO-CRCLSJGQSA-N
MW100.17 g/mol
LogP-0.18
Rot. Bonds

About trans-(1R,2S)-1-methylcyclobutane-1,2-diamine

trans-(1R,2S)-1-methylcyclobutane-1,2-diamine (PubChem CID 12699189) has the molecular formula C5H12N2 and a molecular weight of 100.17 g/mol. Its IUPAC name is trans-(1R,2S)-1-methylcyclobutane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2S)-1-methylcyclobutane-1,2-diamine
PubChem CID12699189
Molecular FormulaC5H12N2
Molecular Weight100.17 g/mol
Exact Mass100.10
IUPAC Nametrans-(1R,2S)-1-methylcyclobutane-1,2-diamine
SMILESC[C@@]1(N)CC[C@@H]1N
InChIInChI=1S/C5H12N2/c1-5(7)3-2-4(5)6/h4H,2-3,6-7H2,1H3/t4-,5+/m0/s1
InChIKeyLALUZPHSSLKIMO-CRCLSJGQSA-N
XLogP-0.18
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-methylcyclobutane-1,2-diamine?
The IUPAC name of trans-(1R,2S)-1-methylcyclobutane-1,2-diamine (CID 12699189) is trans-(1R,2S)-1-methylcyclobutane-1,2-diamine.
What is the SMILES notation for trans-(1R,2S)-1-methylcyclobutane-1,2-diamine?
The canonical SMILES for trans-(1R,2S)-1-methylcyclobutane-1,2-diamine is C[C@@]1(N)CC[C@@H]1N.
What is the InChIKey of trans-(1R,2S)-1-methylcyclobutane-1,2-diamine?
The InChIKey is LALUZPHSSLKIMO-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H12N2/c1-5(7)3-2-4(5)6/h4H,2-3,6-7H2,1H3/t4-,5+/m0/s1.
What are the key properties of trans-(1R,2S)-1-methylcyclobutane-1,2-diamine?
trans-(1R,2S)-1-methylcyclobutane-1,2-diamine has a molecular weight of 100.17 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-methylcyclobutane-1,2-diamine is sourced from PubChem (CID 12699189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).