cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine

C12H27N3 — CID 96553292

IUPACcis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine
SMILESCCN(CCN)[C@@H]1CCCC[C@@H]1N(C)C
InChIInChI=1S/C12H27N3/c1-4-15(10-9-13)12-8-6-5-7-11(12)14(2)3/h11-12H,4-10,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyZYHPYFWBANWSIC-NWDGAFQWSA-N
MW213.37 g/mol
LogP1.14
Rot. Bonds5

About cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine

cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine (PubChem CID 96553292) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine
PubChem CID96553292
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Namecis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine
SMILESCCN(CCN)[C@@H]1CCCC[C@@H]1N(C)C
InChIInChI=1S/C12H27N3/c1-4-15(10-9-13)12-8-6-5-7-11(12)14(2)3/h11-12H,4-10,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyZYHPYFWBANWSIC-NWDGAFQWSA-N
XLogP1.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine with MolForge

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Related Compounds

trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(2-aminoethyl)cyclohexane-1,2-diamine
CID 71163513
2-N-(2-aminoethyl)-1-N,1-N,2-N-trimethylcyclohexane-1,2-diamine;hydrochloride
CID 155906377
2-(aminomethyl)-N-butyl-N-ethylcyclohexan-1-amine
CID 43293554
trans-(1R,2R)-1-N,1-N,2-N-trimethyl-2-N-propylcyclohexane-1,2-diamine
CID 102294439
N'-cyclohexyl-N'-propylethane-1,2-diamine
CID 61348599
2-[ethyl-[(1S,2S)-2-methylcyclohexyl]amino]ethanol
CID 129411602
2-[ethyl-(2-methylcyclohexyl)amino]ethanol
CID 89249208
3-[2-aminoethyl(ethyl)amino]azepan-2-one
CID 61350282
trans-(1R,2R)-N,N-diethyl-2-methylcyclohexan-1-amine
CID 15852265
N'-ethyl-N'-(6-oxaspiro[4.5]decan-9-yl)ethane-1,2-diamine
CID 79898283
N'-cyclopentyl-N'-(2-ethylsulfonylethyl)ethane-1,2-diamine
CID 63761677
2-(3-aminopropyl)-N,N-dimethylcyclopentan-1-amine
CID 82412270

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine (CID 96553292) is cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine is CCN(CCN)[C@@H]1CCCC[C@@H]1N(C)C.
What is the InChIKey of cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is ZYHPYFWBANWSIC-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H27N3/c1-4-15(10-9-13)12-8-6-5-7-11(12)14(2)3/h11-12H,4-10,13H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine?
cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-(2-aminoethyl)-2-N-ethyl-1-N,1-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 96553292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).