N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine

C35H54NO3P — CID 4976706

IUPACN-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine
SMILESCC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NC(C)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C35H54NO3P/c1-24(2)31-20-18-26(5)22-33(31)38-40(37,39-34-23-27(6)19-21-32(34)25(3)4)35(30-16-12-9-13-17-30)36-28(7)29-14-10-8-11-15-29/h8-17,24-28,31-36H,18-23H2,1-7H3
InChIKeyNKVHINDRYIMFQH-UHFFFAOYSA-N
MW567.80 g/mol
LogP10.18
Rot. Bonds11

About N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine

N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine (PubChem CID 4976706) has the molecular formula C35H54NO3P and a molecular weight of 567.80 g/mol. Its IUPAC name is N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine
PubChem CID4976706
Molecular FormulaC35H54NO3P
Molecular Weight567.80 g/mol
Exact Mass567.38
IUPAC NameN-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine
SMILESCC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NC(C)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C35H54NO3P/c1-24(2)31-20-18-26(5)22-33(31)38-40(37,39-34-23-27(6)19-21-32(34)25(3)4)35(30-16-12-9-13-17-30)36-28(7)29-14-10-8-11-15-29/h8-17,24-28,31-36H,18-23H2,1-7H3
InChIKeyNKVHINDRYIMFQH-UHFFFAOYSA-N
XLogP10.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine?
The IUPAC name of N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine (CID 4976706) is N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine.
What is the SMILES notation for N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine?
The canonical SMILES for N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine is CC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NC(C)c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine?
The InChIKey is NKVHINDRYIMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54NO3P/c1-24(2)31-20-18-26(5)22-33(31)38-40(37,39-34-23-27(6)19-21-32(34)25(3)4)35(30-16-12-9-13-17-30)36-28(7)29-14-10-8-11-15-29/h8-17,24-28,31-36H,18-23H2,1-7H3.
What are the key properties of N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine?
N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine has a molecular weight of 567.80 g/mol, XLogP of 10.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-phenylmethyl]-1-phenylethanamine is sourced from PubChem (CID 4976706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).