N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine

C16H21ClFN3 — CID 115984376

IUPACN-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ncc(CNC(C)(C)C)n1Cc1cccc(F)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-11-19-8-13(9-20-16(2,3)4)21(11)10-12-6-5-7-14(18)15(12)17/h5-8,20H,9-10H2,1-4H3
InChIKeyBLPAJVYSCDQQTP-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.92
Rot. Bonds4

About N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 115984376) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID115984376
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ncc(CNC(C)(C)C)n1Cc1cccc(F)c1Cl
InChIInChI=1S/C16H21ClFN3/c1-11-19-8-13(9-20-16(2,3)4)21(11)10-12-6-5-7-14(18)15(12)17/h5-8,20H,9-10H2,1-4H3
InChIKeyBLPAJVYSCDQQTP-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 114859912
N-[[3-[(2-bromophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65171768
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
1-[3-[(2-fluorophenyl)methyl]-2-methylimidazol-4-yl]-N-methylmethanamine
CID 65173130
N-[[3-[(2,3-dichlorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107310259
N-[[3-[(3,5-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 105409596
N-[[3-[(2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 114934374
N-methyl-1-[2-methyl-3-(naphthalen-1-ylmethyl)imidazol-4-yl]methanamine
CID 65172711
1-[(2-chloro-3-fluorophenyl)methyl]-2-methylbenzimidazole
CID 112654456
N-[[3-[(5-chloro-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]cyclopropanamine
CID 103050367
1-[3-[(2,6-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-methylmethanamine
CID 65172920
[3-[(5-chloro-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine
CID 103050362

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine (CID 115984376) is N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1ncc(CNC(C)(C)C)n1Cc1cccc(F)c1Cl.
What is the InChIKey of N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is BLPAJVYSCDQQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-11-19-8-13(9-20-16(2,3)4)21(11)10-12-6-5-7-14(18)15(12)17/h5-8,20H,9-10H2,1-4H3.
What are the key properties of N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115984376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).