N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine

C21H35N3 — CID 39113096

IUPACN-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine
SMILESNc1cc(CCCNC2CCCCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H35N3/c22-20-17-18(12-13-21(20)24-15-6-7-16-24)9-8-14-23-19-10-4-2-1-3-5-11-19/h12-13,17,19,23H,1-11,14-16,22H2
InChIKeyVWSYVGGUBQRBKV-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.50
Rot. Bonds6

About N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine

N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine (PubChem CID 39113096) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine.

Molecular Properties

Compound NameN-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine
PubChem CID39113096
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC NameN-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine
SMILESNc1cc(CCCNC2CCCCCCC2)ccc1N1CCCC1
InChIInChI=1S/C21H35N3/c22-20-17-18(12-13-21(20)24-15-6-7-16-24)9-8-14-23-19-10-4-2-1-3-5-11-19/h12-13,17,19,23H,1-11,14-16,22H2
InChIKeyVWSYVGGUBQRBKV-UHFFFAOYSA-N
XLogP4.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine?
The IUPAC name of N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine (CID 39113096) is N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine.
What is the SMILES notation for N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine?
The canonical SMILES for N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine is Nc1cc(CCCNC2CCCCCCC2)ccc1N1CCCC1.
What is the InChIKey of N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine?
The InChIKey is VWSYVGGUBQRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c22-20-17-18(12-13-21(20)24-15-6-7-16-24)9-8-14-23-19-10-4-2-1-3-5-11-19/h12-13,17,19,23H,1-11,14-16,22H2.
What are the key properties of N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine?
N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine has a molecular weight of 329.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine is sourced from PubChem (CID 39113096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).