N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide

C22H29BrFNO — CID 160605058

IUPACN-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide
SMILESBr.CON(CC1CC1)CC(Cc1ccccc1F)c1c(C)cccc1C
InChIInChI=1S/C22H28FNO.BrH/c1-16-7-6-8-17(2)22(16)20(13-19-9-4-5-10-21(19)23)15-24(25-3)14-18-11-12-18;/h4-10,18,20H,11-15H2,1-3H3;1H
InChIKeyRETNZECWIIDIPQ-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.62
Rot. Bonds8

About N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide

N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide (PubChem CID 160605058) has the molecular formula C22H29BrFNO and a molecular weight of 422.38 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide
PubChem CID160605058
Molecular FormulaC22H29BrFNO
Molecular Weight422.38 g/mol
Exact Mass421.14
IUPAC NameN-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide
SMILESBr.CON(CC1CC1)CC(Cc1ccccc1F)c1c(C)cccc1C
InChIInChI=1S/C22H28FNO.BrH/c1-16-7-6-8-17(2)22(16)20(13-19-9-4-5-10-21(19)23)15-24(25-3)14-18-11-12-18;/h4-10,18,20H,11-15H2,1-3H3;1H
InChIKeyRETNZECWIIDIPQ-UHFFFAOYSA-N
XLogP5.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide?
The IUPAC name of N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide (CID 160605058) is N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide is Br.CON(CC1CC1)CC(Cc1ccccc1F)c1c(C)cccc1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide?
The InChIKey is RETNZECWIIDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO.BrH/c1-16-7-6-8-17(2)22(16)20(13-19-9-4-5-10-21(19)23)15-24(25-3)14-18-11-12-18;/h4-10,18,20H,11-15H2,1-3H3;1H.
What are the key properties of N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide?
N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide has a molecular weight of 422.38 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide is sourced from PubChem (CID 160605058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).