cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol

C7H16N2O — CID 55285612

IUPACcis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol
SMILESCC1(O)CC[C@@H](N)[C@@H](N)C1
InChIInChI=1S/C7H16N2O/c1-7(10)3-2-5(8)6(9)4-7/h5-6,10H,2-4,8-9H2,1H3/t5-,6+,7?/m1/s1
InChIKeyYDJJMTBNDLTTIX-JEAXJGTLSA-N
MW144.22 g/mol
LogP-0.42
Rot. Bonds

About cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol

cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol (PubChem CID 55285612) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol
PubChem CID55285612
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Namecis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol
SMILESCC1(O)CC[C@@H](N)[C@@H](N)C1
InChIInChI=1S/C7H16N2O/c1-7(10)3-2-5(8)6(9)4-7/h5-6,10H,2-4,8-9H2,1H3/t5-,6+,7?/m1/s1
InChIKeyYDJJMTBNDLTTIX-JEAXJGTLSA-N
XLogP-0.42
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol?
The IUPAC name of cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol (CID 55285612) is cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol?
The canonical SMILES for cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol is CC1(O)CC[C@@H](N)[C@@H](N)C1.
What is the InChIKey of cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol?
The InChIKey is YDJJMTBNDLTTIX-JEAXJGTLSA-N. The full InChI is InChI=1S/C7H16N2O/c1-7(10)3-2-5(8)6(9)4-7/h5-6,10H,2-4,8-9H2,1H3/t5-,6+,7?/m1/s1.
What are the key properties of cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol?
cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol has a molecular weight of 144.22 g/mol, XLogP of -0.42, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3,4-diamino-1-methylcyclohexan-1-ol is sourced from PubChem (CID 55285612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).