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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Related Compounds

CID 3014024
CID 3014024
CID 8753
CID 8753
CID 4976
CID 4976
CID 31202
CID 31202
CID 3336
CID 3336
CID 7669
CID 7669
CID 31204
CID 31204
CID 7046
CID 7046
CID 8755
CID 8755
CID 23705
CID 23705
CID 11503
CID 11503
CID 65055
CID 65055

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).