N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine

C15H30ClNO — CID 57112993

IUPACN-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCN(C)CCCl
InChIInChI=1S/C15H30ClNO/c1-12(2)14-6-5-13(3)11-15(14)18-10-9-17(4)8-7-16/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyURUOGNKUYNWBRB-QLFBSQMISA-N
MW275.86 g/mol
LogP3.63
Rot. Bonds7

About N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine

N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine (PubChem CID 57112993) has the molecular formula C15H30ClNO and a molecular weight of 275.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine
PubChem CID57112993
Molecular FormulaC15H30ClNO
Molecular Weight275.86 g/mol
Exact Mass275.20
IUPAC NameN-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCN(C)CCCl
InChIInChI=1S/C15H30ClNO/c1-12(2)14-6-5-13(3)11-15(14)18-10-9-17(4)8-7-16/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyURUOGNKUYNWBRB-QLFBSQMISA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine?
The IUPAC name of N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine (CID 57112993) is N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCN(C)CCCl.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine?
The InChIKey is URUOGNKUYNWBRB-QLFBSQMISA-N. The full InChI is InChI=1S/C15H30ClNO/c1-12(2)14-6-5-13(3)11-15(14)18-10-9-17(4)8-7-16/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine?
N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine has a molecular weight of 275.86 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine is sourced from PubChem (CID 57112993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).