N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine

C14H21N3 — CID 123687493

IUPACN-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1nc(C2=CC=CCC2)c(C)[nH]1
InChIInChI=1S/C14H21N3/c1-3-9-15-10-13-16-11(2)14(17-13)12-7-5-4-6-8-12/h4-5,7,15H,3,6,8-10H2,1-2H3,(H,16,17)
InChIKeyUMVAXXHUTFWDGZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.95
Rot. Bonds5

About N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine

N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine (PubChem CID 123687493) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine
PubChem CID123687493
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC NameN-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine
SMILESCCCNCc1nc(C2=CC=CCC2)c(C)[nH]1
InChIInChI=1S/C14H21N3/c1-3-9-15-10-13-16-11(2)14(17-13)12-7-5-4-6-8-12/h4-5,7,15H,3,6,8-10H2,1-2H3,(H,16,17)
InChIKeyUMVAXXHUTFWDGZ-UHFFFAOYSA-N
XLogP2.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-(2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]methyl]propan-1-amine
CID 112679329
1-cyclopropyl-N-[[4-(4-fluorophenyl)-5-methyl-1H-imidazol-2-yl]methyl]methanamine
CID 60866946
N-[[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]methyl]-1-cyclopropylmethanamine
CID 60866945
N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine
CID 123995731
N-[[4-(5-fluoro-2-pyridinyl)-5-methyl-1H-imidazol-2-yl]methyl]-2-methoxyethanamine
CID 112586586
5-cyclohexa-1,3-dien-1-yl-2-(2,2-dimethylpropyl)-1H-imidazole
CID 170255072
N-[(5-cyclopentyl-1H-imidazol-2-yl)methyl]propan-1-amine
CID 114998469
2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 143630163
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N-[(2-propyl-1H-imidazol-5-yl)methyl]propan-1-amine
CID 63108587
acetylene;ethyl 2-(2,3-dihydro-1H-pyrrol-5-yl)-4-[4-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylate
CID 143848575
N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]propan-1-amine
CID 11501840

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine (CID 123687493) is N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine is CCCNCc1nc(C2=CC=CCC2)c(C)[nH]1.
What is the InChIKey of N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine?
The InChIKey is UMVAXXHUTFWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-9-15-10-13-16-11(2)14(17-13)12-7-5-4-6-8-12/h4-5,7,15H,3,6,8-10H2,1-2H3,(H,16,17).
What are the key properties of N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine?
N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 123687493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).