N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

C21H25N — CID 21412124

IUPACN-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCC(C)NCCCC1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H25N/c1-16(2)22-15-7-12-21-19-10-5-3-8-17(19)13-14-18-9-4-6-11-20(18)21/h3-6,8-11,13-14,16,21-22H,7,12,15H2,1-2H3
InChIKeyWPFVCUSYHPMFFM-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.08
Rot. Bonds5

About N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (PubChem CID 21412124) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
PubChem CID21412124
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC NameN-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCC(C)NCCCC1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H25N/c1-16(2)22-15-7-12-21-19-10-5-3-8-17(19)13-14-18-9-4-6-11-20(18)21/h3-6,8-11,13-14,16,21-22H,7,12,15H2,1-2H3
InChIKeyWPFVCUSYHPMFFM-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The IUPAC name of N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (CID 21412124) is N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is CC(C)NCCCC1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The InChIKey is WPFVCUSYHPMFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-16(2)22-15-7-12-21-19-10-5-3-8-17(19)13-14-18-9-4-6-11-20(18)21/h3-6,8-11,13-14,16,21-22H,7,12,15H2,1-2H3.
What are the key properties of N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is sourced from PubChem (CID 21412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).