17-benzyl-18-phenyloctadecan-1-amine

C31H49N — CID 139722906

IUPAC17-benzyl-18-phenyloctadecan-1-amine
SMILESNCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2
InChIKeyVEGRPZRWRUBJAS-UHFFFAOYSA-N
MW435.74 g/mol
LogP8.90
Rot. Bonds20

About 17-benzyl-18-phenyloctadecan-1-amine

17-benzyl-18-phenyloctadecan-1-amine (PubChem CID 139722906) has the molecular formula C31H49N and a molecular weight of 435.74 g/mol. Its IUPAC name is 17-benzyl-18-phenyloctadecan-1-amine.

Molecular Properties

Compound Name17-benzyl-18-phenyloctadecan-1-amine
PubChem CID139722906
Molecular FormulaC31H49N
Molecular Weight435.74 g/mol
Exact Mass435.39
IUPAC Name17-benzyl-18-phenyloctadecan-1-amine
SMILESNCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2
InChIKeyVEGRPZRWRUBJAS-UHFFFAOYSA-N
XLogP8.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 17-benzyl-18-phenyloctadecan-1-amine?
The IUPAC name of 17-benzyl-18-phenyloctadecan-1-amine (CID 139722906) is 17-benzyl-18-phenyloctadecan-1-amine.
What is the SMILES notation for 17-benzyl-18-phenyloctadecan-1-amine?
The canonical SMILES for 17-benzyl-18-phenyloctadecan-1-amine is NCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 17-benzyl-18-phenyloctadecan-1-amine?
The InChIKey is VEGRPZRWRUBJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2.
What are the key properties of 17-benzyl-18-phenyloctadecan-1-amine?
17-benzyl-18-phenyloctadecan-1-amine has a molecular weight of 435.74 g/mol, XLogP of 8.90, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-18-phenyloctadecan-1-amine is sourced from PubChem (CID 139722906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).