N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine

C37H50N2O2 — CID 11038966

IUPACN'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine
SMILESC1=CC[C@@H]2[C@@H](C1)C[C@@H](NCCCNC1C[C@@H]3CC=CC[C@H]3[C@@H]1COCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C37H50N2O2/c1-3-12-28(13-4-1)24-40-26-34-32-18-9-7-16-30(32)22-36(34)38-20-11-21-39-37-23-31-17-8-10-19-33(31)35(37)27-41-25-29-14-5-2-6-15-29/h1-10,12-15,30-39H,11,16-27H2/t30-,31-,32+,33+,34-,35-,36+,37?/m0/s1
InChIKeyLGXRUMUYIXKQDZ-IZIOQKJZSA-N
MW554.82 g/mol
LogP6.93
Rot. Bonds14

About N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine

N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine (PubChem CID 11038966) has the molecular formula C37H50N2O2 and a molecular weight of 554.82 g/mol. Its IUPAC name is N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine
PubChem CID11038966
Molecular FormulaC37H50N2O2
Molecular Weight554.82 g/mol
Exact Mass554.39
IUPAC NameN'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine
SMILESC1=CC[C@@H]2[C@@H](C1)C[C@@H](NCCCNC1C[C@@H]3CC=CC[C@H]3[C@@H]1COCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C37H50N2O2/c1-3-12-28(13-4-1)24-40-26-34-32-18-9-7-16-30(32)22-36(34)38-20-11-21-39-37-23-31-17-8-10-19-33(31)35(37)27-41-25-29-14-5-2-6-15-29/h1-10,12-15,30-39H,11,16-27H2/t30-,31-,32+,33+,34-,35-,36+,37?/m0/s1
InChIKeyLGXRUMUYIXKQDZ-IZIOQKJZSA-N
XLogP6.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine with MolForge

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Related Compounds

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(6R,8S,16S,18R)-7,17-bis(phenylmethoxymethyl)-2,12-dithiapentacyclo[11.7.0.03,11.06,8.016,18]icosa-1(13),3(11)-diene
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(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine (CID 11038966) is N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine is C1=CC[C@@H]2[C@@H](C1)C[C@@H](NCCCNC1C[C@@H]3CC=CC[C@H]3[C@@H]1COCc1ccccc1)[C@H]2COCc1ccccc1.
What is the InChIKey of N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine?
The InChIKey is LGXRUMUYIXKQDZ-IZIOQKJZSA-N. The full InChI is InChI=1S/C37H50N2O2/c1-3-12-28(13-4-1)24-40-26-34-32-18-9-7-16-30(32)22-36(34)38-20-11-21-39-37-23-31-17-8-10-19-33(31)35(37)27-41-25-29-14-5-2-6-15-29/h1-10,12-15,30-39H,11,16-27H2/t30-,31-,32+,33+,34-,35-,36+,37?/m0/s1.
What are the key properties of N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine?
N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine has a molecular weight of 554.82 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2R,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]-N-[(1S,3aS,7aR)-1-(phenylmethoxymethyl)-2,3,3a,4,7,7a-hexahydro-1H-inden-2-yl]propane-1,3-diamine is sourced from PubChem (CID 11038966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).