[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid

C17H20N2O2 — CID 90241360

IUPAC[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
SMILESCNCCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C17H20N2O2/c1-18-11-5-6-13-9-10-15(14-7-3-2-4-8-14)16(12-13)19-17(20)21/h2-4,7-10,12,18-19H,5-6,11H2,1H3,(H,20,21)
InChIKeyAQHXXOMBTHYTAT-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.60
Rot. Bonds6

About [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid

[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid (PubChem CID 90241360) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
PubChem CID90241360
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
SMILESCNCCCc1ccc(-c2ccccc2)c(NC(=O)O)c1
InChIInChI=1S/C17H20N2O2/c1-18-11-5-6-13-9-10-15(14-7-3-2-4-8-14)16(12-13)19-17(20)21/h2-4,7-10,12,18-19H,5-6,11H2,1H3,(H,20,21)
InChIKeyAQHXXOMBTHYTAT-UHFFFAOYSA-N
XLogP3.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.60
H-Bond Donors ≤ 53
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 [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid (CID 90241360) is [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid is CNCCCc1ccc(-c2ccccc2)c(NC(=O)O)c1.
What is the InChIKey of [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid?
The InChIKey is AQHXXOMBTHYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-18-11-5-6-13-9-10-15(14-7-3-2-4-8-14)16(12-13)19-17(20)21/h2-4,7-10,12,18-19H,5-6,11H2,1H3,(H,20,21).
What are the key properties of [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid?
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid has a molecular weight of 284.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).