N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine

C18H25N — CID 23015602

IUPACN-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccccc1C1=C(C)C(C)=CC1
InChIInChI=1S/C18H25N/c1-4-5-12-19-13-16-8-6-7-9-18(16)17-11-10-14(2)15(17)3/h6-10,19H,4-5,11-13H2,1-3H3
InChIKeyPAMUQZPEGYFELK-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.70
Rot. Bonds6

About N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine

N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine (PubChem CID 23015602) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine
PubChem CID23015602
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC NameN-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccccc1C1=C(C)C(C)=CC1
InChIInChI=1S/C18H25N/c1-4-5-12-19-13-16-8-6-7-9-18(16)17-11-10-14(2)15(17)3/h6-10,19H,4-5,11-13H2,1-3H3
InChIKeyPAMUQZPEGYFELK-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.70
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 N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine (CID 23015602) is N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine is CCCCNCc1ccccc1C1=C(C)C(C)=CC1.
What is the InChIKey of N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine?
The InChIKey is PAMUQZPEGYFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-4-5-12-19-13-16-8-6-7-9-18(16)17-11-10-14(2)15(17)3/h6-10,19H,4-5,11-13H2,1-3H3.
What are the key properties of N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine?
N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 23015602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).