1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine

C18H26N4 — CID 119111673

IUPAC1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
SMILESc1c[nH]c(CNCc2ccc(CN3CCCCCC3)cc2)n1
InChIInChI=1S/C18H26N4/c1-2-4-12-22(11-3-1)15-17-7-5-16(6-8-17)13-19-14-18-20-9-10-21-18/h5-10,19H,1-4,11-15H2,(H,20,21)
InChIKeyBXKOVIYJPWVZTL-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine

1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine (PubChem CID 119111673) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
PubChem CID119111673
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
SMILESc1c[nH]c(CNCc2ccc(CN3CCCCCC3)cc2)n1
InChIInChI=1S/C18H26N4/c1-2-4-12-22(11-3-1)15-17-7-5-16(6-8-17)13-19-14-18-20-9-10-21-18/h5-10,19H,1-4,11-15H2,(H,20,21)
InChIKeyBXKOVIYJPWVZTL-UHFFFAOYSA-N
XLogP3.08
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 119111154
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
CID 119111483
1-[[3-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119126186
1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 122137115
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
1-[4-(difluoromethoxy)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 54976408
[4-(piperidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275153
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[4-(piperidin-1-ylmethyl)phenyl]methanamine
CID 87011463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine (CID 119111673) is 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine is c1c[nH]c(CNCc2ccc(CN3CCCCCC3)cc2)n1.
What is the InChIKey of 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine?
The InChIKey is BXKOVIYJPWVZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-2-4-12-22(11-3-1)15-17-7-5-16(6-8-17)13-19-14-18-20-9-10-21-18/h5-10,19H,1-4,11-15H2,(H,20,21).
What are the key properties of 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine?
1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine has a molecular weight of 298.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine is sourced from PubChem (CID 119111673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).