N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine

C15H22N4 — CID 119111564

IUPACN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine
SMILESCN(CCCCNCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C15H22N4/c1-19(14-7-3-2-4-8-14)12-6-5-9-16-13-15-17-10-11-18-15/h2-4,7-8,10-11,16H,5-6,9,12-13H2,1H3,(H,17,18)
InChIKeyJBWUFJWRPYWBNT-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.42
Rot. Bonds8

About N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine

N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine (PubChem CID 119111564) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine
PubChem CID119111564
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine
SMILESCN(CCCCNCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C15H22N4/c1-19(14-7-3-2-4-8-14)12-6-5-9-16-13-15-17-10-11-18-15/h2-4,7-8,10-11,16H,5-6,9,12-13H2,1H3,(H,17,18)
InChIKeyJBWUFJWRPYWBNT-UHFFFAOYSA-N
XLogP2.42
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
N'-methyl-N'-phenyl-N-(pyrimidin-5-ylmethyl)propane-1,3-diamine
CID 62758385
N'-methyl-N'-phenyl-N-(pyrazin-2-ylmethyl)propane-1,3-diamine
CID 62763220
N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119111479
3-[3-(N-methylanilino)propylamino]-1H-pyrazin-2-one
CID 115656911
2-[6-(N-methylanilino)hexylamino]ethanol
CID 70247662
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
4-(4-benzylpiperazin-1-yl)-N-(1H-imidazol-2-ylmethyl)butan-1-amine
CID 119111483
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044
N-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115608422
N'-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-N'-phenylbutane-1,4-diamine
CID 47620873
3-[hydroxy(dimethoxy)silyl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 147408863

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine (CID 119111564) is N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine is CN(CCCCNCc1ncc[nH]1)c1ccccc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine?
The InChIKey is JBWUFJWRPYWBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-19(14-7-3-2-4-8-14)12-6-5-9-16-13-15-17-10-11-18-15/h2-4,7-8,10-11,16H,5-6,9,12-13H2,1H3,(H,17,18).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine?
N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine has a molecular weight of 258.37 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N'-methyl-N'-phenylbutane-1,4-diamine is sourced from PubChem (CID 119111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).