N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride

C14H20Cl3N3 — CID 19429491

IUPACN-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CNCCCCn2ccnc2)cc1
InChIInChI=1S/C14H18ClN3.2ClH/c15-14-5-3-13(4-6-14)11-16-7-1-2-9-18-10-8-17-12-18;;/h3-6,8,10,12,16H,1-2,7,9,11H2;2*1H
InChIKeyPEXAGSAKSYCQAR-UHFFFAOYSA-N
MW336.69 g/mol
LogP3.95
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride

N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride (PubChem CID 19429491) has the molecular formula C14H20Cl3N3 and a molecular weight of 336.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
PubChem CID19429491
Molecular FormulaC14H20Cl3N3
Molecular Weight336.69 g/mol
Exact Mass335.07
IUPAC NameN-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CNCCCCn2ccnc2)cc1
InChIInChI=1S/C14H18ClN3.2ClH/c15-14-5-3-13(4-6-14)11-16-7-1-2-9-18-10-8-17-12-18;;/h3-6,8,10,12,16H,1-2,7,9,11H2;2*1H
InChIKeyPEXAGSAKSYCQAR-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
N-[(4-cyclopropylphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 79979594
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
N-[(3,5-dichlorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 60788679
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride (CID 19429491) is N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride is Cl.Cl.Clc1ccc(CNCCCCn2ccnc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride?
The InChIKey is PEXAGSAKSYCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3.2ClH/c15-14-5-3-13(4-6-14)11-16-7-1-2-9-18-10-8-17-12-18;;/h3-6,8,10,12,16H,1-2,7,9,11H2;2*1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride?
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride has a molecular weight of 336.69 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 19429491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).