(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine

C16H33N2O3P — CID 102420547

IUPAC(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine
SMILESC=C(C)[C@H]1CC[C@@](C)(N)[C@H](NCCP(=O)(OCC)OCC)C1
InChIInChI=1S/C16H33N2O3P/c1-6-20-22(19,21-7-2)11-10-18-15-12-14(13(3)4)8-9-16(15,5)17/h14-15,18H,3,6-12,17H2,1-2,4-5H3/t14-,15+,16+/m0/s1
InChIKeyGEIJNECEADCWGX-ARFHVFGLSA-N
MW332.43 g/mol
LogP3.30
Rot. Bonds9

About (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine

(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine (PubChem CID 102420547) has the molecular formula C16H33N2O3P and a molecular weight of 332.43 g/mol. Its IUPAC name is (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine
PubChem CID102420547
Molecular FormulaC16H33N2O3P
Molecular Weight332.43 g/mol
Exact Mass332.22
IUPAC Name(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine
SMILESC=C(C)[C@H]1CC[C@@](C)(N)[C@H](NCCP(=O)(OCC)OCC)C1
InChIInChI=1S/C16H33N2O3P/c1-6-20-22(19,21-7-2)11-10-18-15-12-14(13(3)4)8-9-16(15,5)17/h14-15,18H,3,6-12,17H2,1-2,4-5H3/t14-,15+,16+/m0/s1
InChIKeyGEIJNECEADCWGX-ARFHVFGLSA-N
XLogP3.30
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S,5R)-2-amino-2-methyl-5-prop-1-en-2-ylcyclohexyl]-4-methylbenzenesulfonamide
CID 102100745
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59795813
(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-diethoxyphosphorylethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3-carboxamide
CID 58521172
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
5-diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 59881047
(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-amine
CID 636716
2-diethoxyphosphorylethanesulfonic acid
CID 14904485
2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid
CID 101458042
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
CID 101027986

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine?
The IUPAC name of (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine (CID 102420547) is (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine.
What is the SMILES notation for (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine?
The canonical SMILES for (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine is C=C(C)[C@H]1CC[C@@](C)(N)[C@H](NCCP(=O)(OCC)OCC)C1.
What is the InChIKey of (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine?
The InChIKey is GEIJNECEADCWGX-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H33N2O3P/c1-6-20-22(19,21-7-2)11-10-18-15-12-14(13(3)4)8-9-16(15,5)17/h14-15,18H,3,6-12,17H2,1-2,4-5H3/t14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine?
(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine has a molecular weight of 332.43 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine is sourced from PubChem (CID 102420547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).