N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane

C30H41N2O2P — CID 154681628

IUPACN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane
SMILESCCNCCc1ccc(CN(CC)c2cccc(OC)c2)cc1.POc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H28N2O.C10H13OP/c1-4-21-14-13-17-9-11-18(12-10-17)16-22(5-2)19-7-6-8-20(15-19)23-3;12-11-10-6-5-8-3-1-2-4-9(8)7-10/h6-12,15,21H,4-5,13-14,16H2,1-3H3;5-7H,1-4,12H2
InChIKeyMTZXRWRRQLRPTA-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.61
Rot. Bonds10

About N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane

N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane (PubChem CID 154681628) has the molecular formula C30H41N2O2P and a molecular weight of 492.64 g/mol. Its IUPAC name is N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane.

Molecular Properties

Compound NameN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane
PubChem CID154681628
Molecular FormulaC30H41N2O2P
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC NameN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane
SMILESCCNCCc1ccc(CN(CC)c2cccc(OC)c2)cc1.POc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H28N2O.C10H13OP/c1-4-21-14-13-17-9-11-18(12-10-17)16-22(5-2)19-7-6-8-20(15-19)23-3;12-11-10-6-5-8-3-1-2-4-9(8)7-10/h6-12,15,21H,4-5,13-14,16H2,1-3H3;5-7H,1-4,12H2
InChIKeyMTZXRWRRQLRPTA-UHFFFAOYSA-N
XLogP6.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane?
The IUPAC name of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane (CID 154681628) is N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane.
What is the SMILES notation for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane?
The canonical SMILES for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane is CCNCCc1ccc(CN(CC)c2cccc(OC)c2)cc1.POc1ccc2c(c1)CCCC2.
What is the InChIKey of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane?
The InChIKey is MTZXRWRRQLRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C10H13OP/c1-4-21-14-13-17-9-11-18(12-10-17)16-22(5-2)19-7-6-8-20(15-19)23-3;12-11-10-6-5-8-3-1-2-4-9(8)7-10/h6-12,15,21H,4-5,13-14,16H2,1-3H3;5-7H,1-4,12H2.
What are the key properties of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane?
N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane has a molecular weight of 492.64 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-yloxyphosphane is sourced from PubChem (CID 154681628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).