2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine

C17H27BrFN — CID 65005275

IUPAC2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine
SMILESCCCC(CBr)(CCC)CN(C)Cc1ccccc1F
InChIInChI=1S/C17H27BrFN/c1-4-10-17(13-18,11-5-2)14-20(3)12-15-8-6-7-9-16(15)19/h6-9H,4-5,10-14H2,1-3H3
InChIKeyPSTWLBGSNDNLQG-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.24
Rot. Bonds9

About 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine

2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine (PubChem CID 65005275) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine
PubChem CID65005275
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine
SMILESCCCC(CBr)(CCC)CN(C)Cc1ccccc1F
InChIInChI=1S/C17H27BrFN/c1-4-10-17(13-18,11-5-2)14-20(3)12-15-8-6-7-9-16(15)19/h6-9H,4-5,10-14H2,1-3H3
InChIKeyPSTWLBGSNDNLQG-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62260499
1-N-[(2-fluorophenyl)methyl]-1-N,2-dimethylbutane-1,2-diamine
CID 79811279
2-(bromomethyl)-N-(furan-2-ylmethyl)-N-methyl-2-propylpentan-1-amine
CID 65005420
2-(bromomethyl)-N-methyl-N-(2-phenylethyl)-2-propylpentan-1-amine
CID 65487454
3-[(2-fluorophenyl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 62264784
N-[(2-fluorophenyl)methyl]-N,2,2-trimethyl-N'-propylpropane-1,3-diamine
CID 62260843
N',N'-diethyl-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 783899
2-N-[(2-fluorophenyl)methyl]-2-N-methyl-2-propylpentane-1,2-diamine
CID 61412930
1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
CID 66452352
2-(bromomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-propylpentan-1-amine
CID 65005028
2-(bromomethyl)-N-methyl-N,2-dipropylpentan-1-amine
CID 65005368
3-[(2-fluorophenyl)methyl-methylamino]-2-methyl-2-phenylpropan-1-ol
CID 62264951

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine?
The IUPAC name of 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine (CID 65005275) is 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine?
The canonical SMILES for 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine is CCCC(CBr)(CCC)CN(C)Cc1ccccc1F.
What is the InChIKey of 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine?
The InChIKey is PSTWLBGSNDNLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-4-10-17(13-18,11-5-2)14-20(3)12-15-8-6-7-9-16(15)19/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine?
2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-2-propylpentan-1-amine is sourced from PubChem (CID 65005275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).