N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine

C29H31N — CID 70548768

IUPACN-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
SMILESc1ccc(CC2CC2CNCCCC23CC(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C29H31N/c1-2-9-21(10-3-1)17-22-18-23(22)20-30-16-8-15-29-19-26(24-11-4-6-13-27(24)29)25-12-5-7-14-28(25)29/h1-7,9-14,22-23,26,30H,8,15-20H2
InChIKeyUSGBOZMZYFUGAR-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.07
Rot. Bonds8

About N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine

N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine (PubChem CID 70548768) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
PubChem CID70548768
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC NameN-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
SMILESc1ccc(CC2CC2CNCCCC23CC(c4ccccc42)c2ccccc23)cc1
InChIInChI=1S/C29H31N/c1-2-9-21(10-3-1)17-22-18-23(22)20-30-16-8-15-29-19-26(24-11-4-6-13-27(24)29)25-12-5-7-14-28(25)29/h1-7,9-14,22-23,26,30H,8,15-20H2
InChIKeyUSGBOZMZYFUGAR-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The IUPAC name of N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine (CID 70548768) is N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine.
What is the SMILES notation for N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The canonical SMILES for N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine is c1ccc(CC2CC2CNCCCC23CC(c4ccccc42)c2ccccc23)cc1.
What is the InChIKey of N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The InChIKey is USGBOZMZYFUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N/c1-2-9-21(10-3-1)17-22-18-23(22)20-30-16-8-15-29-19-26(24-11-4-6-13-27(24)29)25-12-5-7-14-28(25)29/h1-7,9-14,22-23,26,30H,8,15-20H2.
What are the key properties of N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine has a molecular weight of 393.57 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylcyclopropyl)methyl]-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine is sourced from PubChem (CID 70548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).