N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine

C30H37NO — CID 58923763

IUPACN,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)CC2CCC(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37NO/c1-4-11-27(12-5-1)23-31(24-28-13-6-2-7-14-28)25-29-20-18-26(19-21-29)15-10-22-32-30-16-8-3-9-17-30/h1-9,11-14,16-17,26,29H,10,15,18-25H2
InChIKeyFABMBUYEDMQZAF-UHFFFAOYSA-N
MW427.63 g/mol
LogP7.35
Rot. Bonds11

About N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine

N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine (PubChem CID 58923763) has the molecular formula C30H37NO and a molecular weight of 427.63 g/mol. Its IUPAC name is N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine.

Molecular Properties

Compound NameN,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine
PubChem CID58923763
Molecular FormulaC30H37NO
Molecular Weight427.63 g/mol
Exact Mass427.29
IUPAC NameN,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)CC2CCC(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37NO/c1-4-11-27(12-5-1)23-31(24-28-13-6-2-7-14-28)25-29-20-18-26(19-21-29)15-10-22-32-30-16-8-3-9-17-30/h1-9,11-14,16-17,26,29H,10,15,18-25H2
InChIKeyFABMBUYEDMQZAF-UHFFFAOYSA-N
XLogP7.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine?
The IUPAC name of N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine (CID 58923763) is N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine.
What is the SMILES notation for N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine?
The canonical SMILES for N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine is c1ccc(CN(Cc2ccccc2)CC2CCC(CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine?
The InChIKey is FABMBUYEDMQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO/c1-4-11-27(12-5-1)23-31(24-28-13-6-2-7-14-28)25-29-20-18-26(19-21-29)15-10-22-32-30-16-8-3-9-17-30/h1-9,11-14,16-17,26,29H,10,15,18-25H2.
What are the key properties of N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine?
N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine has a molecular weight of 427.63 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[4-(3-phenoxypropyl)cyclohexyl]methanamine is sourced from PubChem (CID 58923763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).