N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine

C14H17Cl2N3 — CID 61069624

IUPACN-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESClc1ccc(CNCCCCn2ccnc2)cc1Cl
InChIInChI=1S/C14H17Cl2N3/c15-13-4-3-12(9-14(13)16)10-17-5-1-2-7-19-8-6-18-11-19/h3-4,6,8-9,11,17H,1-2,5,7,10H2
InChIKeyDTBOMUNKMCULPK-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.76
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 61069624) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID61069624
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESClc1ccc(CNCCCCn2ccnc2)cc1Cl
InChIInChI=1S/C14H17Cl2N3/c15-13-4-3-12(9-14(13)16)10-17-5-1-2-7-19-8-6-18-11-19/h3-4,6,8-9,11,17H,1-2,5,7,10H2
InChIKeyDTBOMUNKMCULPK-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.76
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-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
N-[(3,5-dichlorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 60788679
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
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
2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 61069624) is N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine is Clc1ccc(CNCCCCn2ccnc2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is DTBOMUNKMCULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c15-13-4-3-12(9-14(13)16)10-17-5-1-2-7-19-8-6-18-11-19/h3-4,6,8-9,11,17H,1-2,5,7,10H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 61069624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).